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

• ChemBase ID: 298245
• 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-/m0/s1
• InChIKey: USQHEVWOPJDAAX-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-aminocyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1S,2S)-2-aminocyclohexane-1-carboxylic acid
• Synonyms: (1S,2S)-2-Aminocyclohexanecarboxylic acid; (1S,2S)-2-氨基环己基羧酸

Database IDs

• CAS Number: 24716-93-6
• MDL Number: MFCD01318270
• PubChem SID: 180683776
• PubChem CID: 7128323

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

• Optical Rotation: +77 (c=1 in water)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%