Ampicillin trihydrate - Moligand™,≥96% , CAS No.7177-48-2

CAS: 7177-48-2 Cat. No.: A102048 Formula: C₁₆H₁₉N₃O₄S·3H₂O Molecular Weight: 403.45 EC Number: 615-347-9

GRADE & PURITY Moligand™, ≥96%

Synonyms

CHEBI:31209 | Amcill (TN) | HMS2095G10 | AMPICILLIN TRIHYDRATE [WHO-IP] | Cymbi | MFCD00072036 | Ampicillin hydrate | AMPICILLIN TRIHYDRATE [WHO-DD] | Ampicillin hydrate (JP17) | AMPICILLIN TRIHYDRATE [EP MONOGRAPH] | D-(-)--Aminobenzylpenicillin (trihydr

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

CHEBI:31209 | Amcill (TN) | HMS2095G10 | AMPICILLIN TRIHYDRATE [WHO-IP] | Cymbi | MFCD00072036 | Ampicillin hydrate | AMPICILLIN TRIHYDRATE [WHO-DD] | Ampicillin hydrate (JP17) | AMPICILLIN TRIHYDRATE [EP MONOGRAPH] | D-(-)--Aminobenzylpenicillin (trihydr

Specifications & Purity

Moligand™,≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488182834
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182834
• Canonical Smiles: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O
• IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate
• InChIKey: RXDALBZNGVATNY-CWLIKTDRSA-N
• INCHI: 1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C.O.O.O
• Alternate CAS: 69-53-4
• Molecular Weight: 403.45
• Reaxy-Rn: 54277913
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54277913&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams
        • Level5 Penams
          • Level6 Penicillins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Penams
• Direct Parent: Penicillins
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylacetamides Aralkylamines Thiazolidines Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids Azetidines Thiohemiaminal derivatives Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Penicillin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Phenylacetamide - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Thiazolidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Azetidine - Amino acid - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Dialkylthioether - Hemithioaminal - Thioether - Primary aliphatic amine - Amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Primary amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1].
• External Descriptors: hydrate

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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Associated Targets(non-human)

Cruzipain (33337 Activities)

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Streptococcus viridans (303 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Micrococcus luteus (7463 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Proteus mirabilis (3894 Activities)

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Bacillus subtilis (32866 Activities)

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Bacillus spizizenii (1898 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Practically Insoluble; Soluble in DMSO; Very slightly soluble in Ethanol; Insoluble in Ether,Benzene,Chloroform
• Sensitivity: Heat Sensitive
• Specific Rotation[α]: 293° (C=0.5,H2O)
• Melt Point(°C): 198-200°C
• Molecular Weight: 403.500 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 403.141 Da
• Monoisotopic Mass: 403.141 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 562.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

XLogP3

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 7177-48-2, the molecular formula is C16H19N3O4S·3H2O, and the molecular weight is 403.45 g/mol. InChIKey RXDALBZNGVATNY-CWLIKTDRSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.