(3S)-3-aminoazepan-2-one hydrochloride

• ChemBase ID: 152386
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C1CCNC(=O)[C@H](C1)N.Cl
• Canonical SMILES: O=C1NCCCC[C@@H]1N.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c7-5-3-1-2-4-8-6(5)9;/h5H,1-4,7H2,(H,8,9);1H/t5-;/m0./s1
• InChIKey: LWXJCGXAYXXXRU-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminoazepan-2-one hydrochloride
• IUPAC Traditional name: L-lysine 1,6-lactam hydrochloride
• Synonyms: (S)-3-Amino-hexahydro-2-azepinone hydrochloride; L-Lysine lactam hydrochloride; L-(-)-α-Amino-ε-caprolactam hydrochloride; (S)-3-氨基-2-氮杂环庚烷酮 盐酸盐; L-赖氨酸内酰胺 盐酸盐; L-(-)-α-氨基-ε-己内酰胺 盐酸盐

Database IDs

• CAS Number: 26081-07-2
• MDL Number: MFCD02683418
• Beilstein Number: 4820243
• PubChem SID: 24852800; 162246531
• PubChem CID: 12228560

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

• Optical Rotation: [α]20/D -27±2°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT)
• Optical Purity: enantiomeric ratio: ≥99:1 (HPLC)
• Empirical Formula (Hill Notation): C6H12N2O · HCl

DETAILS

Sigma Aldrich - 21612

Packaging
1, 5 g in poly bottle