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

• ChemBase ID: 132551
• 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-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26685-83-6; 5691-19-0
• MDL Number: MFCD08276263; MFCD00145418
• Beilstein Number: 3196018
• PubChem SID: 162226828; 24846085
• PubChem CID: 2724640

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: ~255 °C (dec.)
• Optical Rotation: -77 (c=1 in water)

Safety Information

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

Product Information

• Purity: ≥97.0%; 97%
• Empirical Formula (Hill Notation): C7H13NO2