(3S)-1-benzylpiperidin-3-ol

• ChemBase ID: 89086
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1(Cc2ccccc2)CCC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H17NO/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2/t12-/m0/s1
• InChIKey: UTTCOAGPVHRUFO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzylpiperidin-3-ol
• IUPAC Traditional name: (3S)-1-benzylpiperidin-3-ol
• Synonyms: (S)-1-Benzyl-3-piperidinol; (S)-1-Benzyl-3-hydroxypiperidine; (S)-1-Benzyl-piperidinol; (S)-1-Benzyl-piperidin-3-ol; (S)-(+)-1-Benzyl-3-hydroxypiperidine; (S)-1-苄基-3-哌啶醇; (S)-1-苄基-3-羟基哌啶; (S)-(+)-1-苄基-3-羟基哌啶

Database IDs

• CAS Number: 91599-79-0
• MDL Number: MFCD03426359
• PubChem SID: 24857207; 162075972
• PubChem CID: 693762

CALCULATED PROPERTIES

• Acid pKa: 14.885864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5069664
• LogD (pH = 7.4): 0.08998696
• Log P: 1.6901051
• Molar Refractivity: 58.1042 cm^3
• Polarizability: 22.809 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.545±0.002
• Optical Rotation: [α]20/D 13.5±1.5°, c = 2.1 in methanol

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Empirical Formula (Hill Notation): C12H17NO