1-benzylpiperidin-3-one hydrate hydrochloride

• ChemBase ID: 144768
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1ccc(cc1)CN1CCCC(=O)C1.O.Cl
• Canonical SMILES: O=C1CCCN(C1)Cc1ccccc1.O.Cl
• InChI: InChI=1S/C12H15NO.ClH.H2O/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;;/h1-3,5-6H,4,7-10H2;1H;1H2
• InChIKey: XDAGZUGDGORLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidin-3-one hydrate hydrochloride
• IUPAC Traditional name: 1-benzylpiperidin-3-one hydrate hydrochloride
• Synonyms: 1-Benzyl-3-piperidone hydrochloride hydrate; 1-Benzylpiperidin-3-one hydrochloride hydrate; 1-Benzyl-3-piperidone hydrochloride hydrate; 1-苄基-3-哌啶酮 盐酸盐 水合物; 1-苄基-3-哌啶酮盐酸盐水合物

Database IDs

• CAS Number: 50606-58-1; 346694-73-3
• EC Number: 256-646-0
• MDL Number: MFCD00150096
• Beilstein Number: 3705146; 4334779
• PubChem SID: 24848352; 24849287; 162238980
• PubChem CID: 2760896

CALCULATED PROPERTIES

• Acid pKa: 18.670834
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3205321
• LogD (pH = 7.4): 1.9318047
• Log P: 1.9492544
• Molar Refractivity: 57.1317 cm^3
• Polarizability: 22.258696 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (AT); 95%; 95+%; 97%
• Grade: purum
• Impurities: 5-10% water
• Empirical Formula (Hill Notation): C12H15NO · HCl · xH2O

DETAILS

Sigma Aldrich - 153117

Packaging
5 g in glass bottle