rel-[(2R,5R)-2-amino-5-phenylcyclohexyl]methanol hydrochloride

• ChemBase ID: 810459
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: Cl.C(O)C1[C@H](CC[C@@H](C1)c1ccccc1)N
• Canonical SMILES: OCC1C[C@H](CC[C@@H]1N)c1ccccc1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c14-13-7-6-11(8-12(13)9-15)10-4-2-1-3-5-10;/h1-5,11-13,15H,6-9,14H2;1H/t11-,12?,13-;/m0./s1
• InChIKey: QVXZVWCZSJOJAP-YOGGQWRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-[(2R,5R)-2-amino-5-phenylcyclohexyl]methanol hydrochloride
• IUPAC Traditional name: rel-[(2R,5R)-2-amino-5-phenylcyclohexyl]methanol hydrochloride
• Synonyms: (CIS-2-AMINO-TRANS-5-PHENYL-CYCLOHEXYL)-METHANOL HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 15.422314
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4576339
• LogD (pH = 7.4): -0.9867049
• Log P: 1.5644857
• Molar Refractivity: 61.8781 cm^3
• Polarizability: 24.578037 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%