N-(tert-Butoxycarbonyl)-2-methyl-1,3-diaminopropane - ≥98% , CAS No.480452-05-9

CAS: 480452-05-9 Cat. No.: N158985 Molecular Weight: 188.27 EC Number: 678-188-4

GRADE & PURITY ≥98%

Synonyms

FT-0644738 | Diphenylamine,2',4,4',6,6'-hexanitro- | SCHEMBL6560538 | ORDMEFMUSKDHOL-UHFFFAOYSA-N | 1-[(2-Methylphenyl)azo]-2-naphthylamine | B2810 | MFCD31650278 | (R)-N1-Boc-2-methylpropane-1,3-diamine | NSC-96640 | FT-0623310 | N-(tert-Butoxycarbonyl)-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0644738 | Diphenylamine, 2', 4, 4', 6, 6'-hexanitro- | SCHEMBL6560538 | ORDMEFMUSKDHOL-UHFFFAOYSA-N | 1-[(2-Methylphenyl)azo]-2-naphthylamine | B2810 | MFCD31650278 | (R)-N1-Boc-2-methylpropane-1, 3-diamine | NSC-96640 | FT-0623310 | N-(tert-Butoxycarbonyl)-

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770404
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770404
• Canonical Smiles: CC(CN)CNC(=O)OC(C)(C)C
• IUPAC Name: tert-butyl N-(3-amino-2-methylpropyl)carbamate
• InChIKey: ORDMEFMUSKDHOL-UHFFFAOYSA-N
• INCHI: 1S/C9H20N2O2/c1-7(5-10)6-11-8(12)13-9(2,3)4/h7H,5-6,10H2,1-4H3,(H,11,12)
• Isomeric SMILES: CC(CN)CNC(=O)OC(C)(C)C
• Molecular Weight: 188.27
• Reaxy-Rn: 21408611
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21408611&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Carbamic acids and derivatives
            • Level7 Carbamate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
• 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Refractive Index: 1.46
• Flash Point(°C): 125 °C
• Molecular Weight: 188.270 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 188.152 Da
• Monoisotopic Mass: 188.152 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 163.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1