2-aminohexanoic acid

• ChemBase ID: 102661
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CCCCC(N)C(=O)O
• Canonical SMILES: CCCCC(C(=O)O)N
• InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
• InChIKey: LRQKBLKVPFOOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminohexanoic acid
• IUPAC Traditional name: 2-aminohexanoic acid; norleucine
• Brand Name: Amicar
• Synonyms: DL-2-Aminohexanoic acid; DL-2-Aminocaproic acid; DL-NORLEUCINE; (+/-)-2-Aminohexanoic acid; H-DL-Nle-OH; (±)-2-Aminocaproic acid; 2-Aminohexanoic acid; DL-Norleucine; Caprine; Glycoleucine; Norleucine; Aminocaproic acid; 2-aminohexanoic acid; DL-正亮氨酸

Database IDs

• CAS Number: 327-57-1; 616-06-8; 60-32-2
• EC Number: 210-462-7
• MDL Number: MFCD00064422
• Beilstein Number: 1721748
• Merck Index: 146706
• PubChem SID: 24897485; 162088716; 24886697
• PubChem CID: 9475; 564
• CHEBI ID: 36405; 16586
• ATC CODE: B02AA01
• CHEMBL: 1046
• Chemspider ID: 401917; 548
• DrugBank ID: DB00513; DB04419
• Gmelin ID: 464584
• KEGG ID: D00160; C01933
• MeSH Name: Norleucine
• Unique Ingredient Identifier: U6F3787206; 832C8OV84S
• Wikipedia Title: Norleucine; Aminocaproic_acid
• Medline Plus: a608023

CALCULATED PROPERTIES

• Acid pKa: 2.787851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4290233
• LogD (pH = 7.4): -1.431352
• Log P: -1.4286288
• Molar Refractivity: 34.2233 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 16 g/l at 23 °C in water
• Melting Point: >300 °C(lit.); >300°C; 300 - 302°C; 301 °C (decomposes); 327°C
• Density: 1.17 g/ml
• Hydrophobicity(logP): -1.537
• pKa: 2.39 (carboxyl), 9.76 (amino)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RC6308000
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Half Life: 2 hours
• Metabolism: Renal

Product Information

• Purity: ≥99.0% (NT); 95%; 98%; 98-99%
• Grade: puriss.
• Linear Formula: CH3(CH2)3CH(NH2)COOH

DETAILS

MP Biomedicals - 02102482

Purity: 98-99%
Crystalline