[(3S,4R)-4-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol hydrochloride

• ChemBase ID: 37515
• Molecular Formular: C13H20ClNO3
• Molecular Mass: 273.7558
• Monoisotopic Mass: 273.11317119
• SMILES: C1[C@H]([C@@H](CN1)CO)c1cc(cc(c1)OC)OC.Cl
• Canonical SMILES: OC[C@@H]1CNC[C@H]1c1cc(OC)cc(c1)OC.Cl
• InChI: InChI=1S/C13H19NO3.ClH/c1-16-11-3-9(4-12(5-11)17-2)13-7-14-6-10(13)8-15;/h3-5,10,13-15H,6-8H2,1-2H3;1H/t10-,13-;/m0./s1
• InChIKey: PLIAZUSZWIAYMM-VVBGOIRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4R)-4-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol hydrochloride
• IUPAC Traditional name: [(3S,4R)-4-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol hydrochloride
• Synonyms: [(3S,4R)-4-(3,5-Dimethoxyphenyl)pyrrolidin-3-yl]-methanol hydrochloride

Database IDs

• MDL Number: MFCD12028184
• PubChem SID: 161000822
• PubChem CID: 46737000

CALCULATED PROPERTIES

• Acid pKa: 15.409713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8686318
• LogD (pH = 7.4): -2.5095515
• Log P: 0.3662042
• Molar Refractivity: 66.0289 cm^3
• Polarizability: 25.90992 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false