(1s,4s)-4-(methylamino)cyclohexan-1-ol hydrochloride

• ChemBase ID: 294869
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: O[C@H]1CC[C@@H](NC)CC1.Cl
• Canonical SMILES: CN[C@@H]1CC[C@@H](CC1)O.Cl
• InChI: InChI=1S/C7H15NO.ClH/c1-8-6-2-4-7(9)5-3-6;/h6-9H,2-5H2,1H3;1H/t6-,7+
• InChIKey: FLDHCHIZDRVFLM-UKMDXRBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-(methylamino)cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: (1s,4s)-4-(methylamino)cyclohexan-1-ol hydrochloride
• Synonyms: cis-4-(Methylamino)cyclohexanol hydrochloride

Database IDs

• CAS Number: 948883-68-9
• PubChem SID: 180680400
• PubChem CID: 68732592

CALCULATED PROPERTIES

• Acid pKa: 15.256612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0127826
• LogD (pH = 7.4): -2.580312
• Log P: 0.21967353
• Molar Refractivity: 37.3771 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%