(1R,2S)-2-aminocyclohexane-1-carboxylic acid

• ChemBase ID: 158014
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1CC[C@@H]([C@@H](C1)C(=O)O)N
• Canonical SMILES: N[C@H]1CCCC[C@H]1C(=O)O
• InChI: InChI=1S/C7H13NO2/c8-6-4-2-1-3-5(6)7(9)10/h5-6H,1-4,8H2,(H,9,10)/t5-,6+/m1/s1
• InChIKey: USQHEVWOPJDAAX-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-aminocyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1R,2S)-2-aminocyclohexane-1-carboxylic acid
• Synonyms: cis-2-Aminocyclohexanecarboxylic acid; 顺式-2-氨基环己烷羧酸

Database IDs

• CAS Number: 45743-49-5
• MDL Number: MFCD00143980
• Beilstein Number: 3196017
• PubChem SID: 24846084; 162252150
• PubChem CID: 2724639

CALCULATED PROPERTIES

• Acid pKa: 4.1501093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7257688
• LogD (pH = 7.4): -1.7105327
• Log P: -1.710677
• Molar Refractivity: 37.0189 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~240 °C (dec.)

Safety Information

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

Product Information

• Purity: ≥95.0% (NT)
• Empirical Formula (Hill Notation): C7H13NO2