(1S,2S)-2-aminocyclohexan-1-ol hydrochloride

• ChemBase ID: 69327
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: [C@H]1([C@H](CCCC1)N)O.Cl
• Canonical SMILES: N[C@H]1CCCC[C@@H]1O.Cl
• InChI: InChI=1S/C6H13NO.ClH/c7-5-3-1-2-4-6(5)8;/h5-6,8H,1-4,7H2;1H/t5-,6-;/m0./s1
• InChIKey: LKKCSUHCVGCGFA-GEMLJDPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-aminocyclohexan-1-ol hydrochloride
• IUPAC Traditional name: (1S,2S)-2-aminocyclohexan-1-ol hydrochloride
• Synonyms: (1S,2S)-(+)-2-Aminocyclohexanol hydrochloride; (1S,2S)-trans-2-Aminocyclohexanol hydrochloride; (1S,2S)-2-Aminocyclohexanol hydrochloride; (1S,2S)-反式-2-氨基环己醇; (1S,2S)-(+)-2-氨基环己醇

Database IDs

• CAS Number: 13374-30-6
• MDL Number: MFCD09259963
• PubChem SID: 162035054
• PubChem CID: 11715205

CALCULATED PROPERTIES

• Acid pKa: 14.611771
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9152315
• LogD (pH = 7.4): -2.2774904
• Log P: 0.09890806
• Molar Refractivity: 32.2945 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95.0-105.0% (AT); 95+%
• Optical Purity: enantiomeric excess: ≥98.0%
• Empirical Formula (Hill Notation): C6H13NO · HCl

DETAILS

Sigma Aldrich - 671959

Packaging
1 g in glass bottle
250 mg in glass bottle