(1S,2R)-2-amino-2-methylcyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 142933
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C[C@]1(CCCC[C@@H]1C(=O)O)N.Cl
• Canonical SMILES: OC(=O)[C@H]1CCCC[C@@]1(C)N.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-8(9)5-3-2-4-6(8)7(10)11;/h6H,2-5,9H2,1H3,(H,10,11);1H/t6-,8-;/m1./s1
• InChIKey: RIKSICCAWWEQSL-CIRBGYJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-amino-2-methylcyclohexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1S,2R)-2-amino-2-methylcyclohexane-1-carboxylic acid hydrochloride
• Synonyms: cis-2-Amino-2-methylcyclohexanecarboxylic acid hydrochloride; 顺-2-氨基-2-甲基环己烷羧酸 盐酸盐

Database IDs

• CAS Number: 202921-88-8
• MDL Number: MFCD05863637
• PubChem SID: 162237159; 24858261
• PubChem CID: 16211923

CALCULATED PROPERTIES

• Acid pKa: 4.2185054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4478105
• LogD (pH = 7.4): -1.4298954
• Log P: -1.4301761
• Molar Refractivity: 41.6571 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• 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): C8H15NO2 · HCl

DETAILS

Sigma Aldrich - 30254

Packaging
500 mg in poly bottle