(3S)-3-aminohexanedioic acid hydrochloride

• ChemBase ID: 158265
• Molecular Formular: C6H12ClNO4
• Molecular Mass: 197.61678
• Monoisotopic Mass: 197.04548555
• SMILES: C(CC(=O)O)[C@@H](CC(=O)O)N.Cl
• Canonical SMILES: OC(=O)CC[C@@H](CC(=O)O)N.Cl
• InChI: InChI=1S/C6H11NO4.ClH/c7-4(3-6(10)11)1-2-5(8)9;/h4H,1-3,7H2,(H,8,9)(H,10,11);1H/t4-;/m0./s1
• InChIKey: XMUKSNPNAOIQKU-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminohexanedioic acid hydrochloride
• IUPAC Traditional name: (3S)-3-aminohexanedioic acid hydrochloride
• Synonyms: (S)-3-Aminoadipic acid hydrochloride; (S)-3-Aminohexanedioic acid hydrochloride; L-β-Homoglutamic acid hydrochloride; (S)-3-Aminoadipic acid 盐酸盐; (S)-3-氨基己二酸 盐酸盐; L-β-高谷氨酸 盐酸盐

Database IDs

• CAS Number: 61884-74-0
• MDL Number: MFCD01862872
• Beilstein Number: 6584879
• PubChem SID: 24845584; 162252401
• PubChem CID: 2761515

CALCULATED PROPERTIES

• Acid pKa: 3.4456425
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.368609
• LogD (pH = 7.4): -6.099642
• Log P: -3.3507292
• Molar Refractivity: 35.912 cm^3
• Polarizability: 14.494345 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C6H11NO4 · HCl