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

• ChemBase ID: 141637
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: C1CC[C@H]([C@@H](C1)CN)O.Cl
• Canonical SMILES: NC[C@@H]1CCCC[C@H]1O.Cl
• InChI: InChI=1S/C7H15NO.ClH/c8-5-6-3-1-2-4-7(6)9;/h6-7,9H,1-5,8H2;1H/t6-,7+;/m0./s1
• InChIKey: UVYXWKUCIQHOCP-UOERWJHTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24948-05-8
• MDL Number: MFCD00145420
• Beilstein Number: 3674924
• PubChem SID: 162235871
• PubChem CID: 68814208

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: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.5% (GC); 96.5-103.5% (AT); 97%
• Empirical Formula (Hill Notation): C7H15NO · HCl

DETAILS

Sigma Aldrich - 688819

Packaging
1 g in glass bottle