(1R,2S)-2-(aminomethyl)cyclohexan-1-ol

• ChemBase ID: 141641
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1CC[C@H]([C@@H](C1)CN)O
• Canonical SMILES: NC[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C7H15NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-5,8H2/t6-,7+/m0/s1
• InChIKey: JGKFBZBVCAWDFD-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-(aminomethyl)cyclohexan-1-ol
• IUPAC Traditional name: (1R,2S)-2-(aminomethyl)cyclohexan-1-ol
• Synonyms: (1R,2S)-(-)-trans-2-(Aminomethyl)cyclohexanol; (1R,2S)-(-)-反式-2-(氨甲基)环己醇

Database IDs

• CAS Number: 133269-86-0
• MDL Number: MFCD15143638
• PubChem SID: 162235875
• PubChem CID: 2724658

CALCULATED PROPERTIES

• Acid pKa: 14.911963
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8687353
• LogD (pH = 7.4): -2.2021346
• Log P: 0.1436626
• Molar Refractivity: 37.2345 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.5% (GC); 97%
• Optical Purity: enantiomeric excess: ≥97.5%
• Empirical Formula (Hill Notation): C7H15NO

DETAILS

Sigma Aldrich - 689351

Packaging
500 mg in glass bottle