[(2R)-1-benzylpyrrolidin-2-yl]methanol

• ChemBase ID: 144500
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1ccc(cc1)CN1CCC[C@@H]1CO
• Canonical SMILES: OC[C@H]1CCCN1Cc1ccccc1
• InChI: InChI=1S/C12H17NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2/t12-/m1/s1
• InChIKey: ZAIQBJPTOXDDKA-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-benzylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2R)-1-benzylpyrrolidin-2-yl]methanol
• Synonyms: (R)-(+)-1-Benzyl-2-(hydroxymethyl)pyrrolidine; (R)-(+)-1-Benzylpyrrolidine-2-methanol; (R)-(+)-1-BENZYLPYRROLIDINE-2-METHANOL; (R)-(+)-1-苄基-2-(羟甲基)吡咯烷; (R)-(+)-1-苄基吡咯烷-2-甲醇

Database IDs

• CAS Number: 182076-49-9
• MDL Number: MFCD03790915
• PubChem SID: 24885794; 162238714
• PubChem CID: 719766

CALCULATED PROPERTIES

• Acid pKa: 15.11204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6743542
• LogD (pH = 7.4): -0.3316241
• Log P: 1.6901051
• Molar Refractivity: 58.1042 cm^3
• Polarizability: 22.808998 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.541
• Optical Rotation: [α]/D +74±2°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (GC); 98%
• Empirical Formula (Hill Notation): C12H17NO

DETAILS

Sigma Aldrich - 68416

Packaging
5 g in glass bottle