3-aminoazepan-2-one hydrochloride

• ChemBase ID: 142133
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C1CCNC(=O)C(C1)N.Cl
• Canonical SMILES: O=C1NCCCCC1N.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c7-5-3-1-2-4-8-6(5)9;/h5H,1-4,7H2,(H,8,9);1H
• InChIKey: LWXJCGXAYXXXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminoazepan-2-one hydrochloride
• IUPAC Traditional name: α-amino-epsilon-caprolactam hydrochloride
• Synonyms: (±)-3-Aminohexahydro-2H-azepin-2-one hydrochloride; 3-Amino-2-oxohexamethyleneimine hydrochloride; DL-Lysine lactam hydrochloride; DL-α-Amino-ε-caprolactam hydrochloride; 3-aminoazepan-2-one hydrochloride; (±)-3-氨基六氢-2H-氮杂卓-2-酮 盐酸盐; 3-氨基-2-氧代六亚基亚胺 盐酸盐; DL-赖氨酸内酰胺 盐酸盐; DL-α-氨基-ε-己内酰胺 盐酸盐

Database IDs

• CAS Number: 29426-64-0
• MDL Number: MFCD06798179
• PubChem SID: 24865860; 162236363
• PubChem CID: 12228562

CALCULATED PROPERTIES

• Acid pKa: 14.644946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3519342
• LogD (pH = 7.4): -1.7418996
• Log P: -0.66841966
• Molar Refractivity: 34.6096 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.53

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%; 95%; 95+%
• Empirical Formula (Hill Notation): C6H12N2O · HCl

DETAILS

Sigma Aldrich - 41336

Packaging
1 g in poly tube