Methyl 2-amino-5-bromo-4-isopropylbenzoate - ≥98% , CAS No.1000018-13-2

CAS: 1000018-13-2 Cat. No.: M165320 Molecular Weight: 272.14 EC Number: 802-524-2

GRADE & PURITY ≥98%

Synonyms

FT-0656919 | F11962 | methyl 2-amino-5-bromo-4-isopropylbenzoate | methyl 2-amino-5-bromo-4-propan-2-ylbenzoate | A856980 | AS-71362 | MFCD09864815 | Methyl 2-amino-5-bromo-4-(propan-2-yl)benzoate | Methyl2-amino-5-bromo-4-isopropylbenzoate | SY106994 | 2

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

FT-0656919 | F11962 | methyl 2-amino-5-bromo-4-isopropylbenzoate | methyl 2-amino-5-bromo-4-propan-2-ylbenzoate | A856980 | AS-71362 | MFCD09864815 | Methyl 2-amino-5-bromo-4-(propan-2-yl)benzoate | Methyl2-amino-5-bromo-4-isopropylbenzoate | SY106994 | 2

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200801
• Canonical Smiles: CC(C)C1=CC(=C(C=C1Br)C(=O)OC)N
• IUPAC Name: methyl 2-amino-5-bromo-4-propan-2-ylbenzoate
• InChIKey: DXRFEGRLPOBRKX-UHFFFAOYSA-N
• INCHI: 1S/C11H14BrNO2/c1-6(2)7-5-10(13)8(4-9(7)12)11(14)15-3/h4-6H,13H2,1-3H3
• Isomeric SMILES: CC(C)C1=CC(=C(C=C1Br)C(=O)OC)N
• WGK Germany: 3
• Molecular Weight: 272.14
• Reaxy-Rn: 33779266
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33779266&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: 3-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Monocyclic monoterpenoids Benzoic acid esters Phenylpropanes Cumenes Aniline and substituted anilines Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous amides Methyl esters Amino acids and derivatives Hydrocarbon derivatives Organic oxides Organobromides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - P-cymene - Aromatic monoterpenoid - Benzoate ester - Monocyclic monoterpenoid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Phenylpropane - Benzoic acid or derivatives - Cumene - Aniline or substituted anilines - Benzoyl - Halobenzene - Bromobenzene - Aryl bromide - Benzenoid - Aryl halide - Monocyclic benzene moiety - Methyl ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Sensitivity: light sensitive
• Melt Point(°C): 74-77 °C
• Molecular Weight: 272.140 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 271.021 Da
• Monoisotopic Mass: 271.021 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 233.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1