methyl 1-(3-chloropropyl)piperidine-4-carboxylate hydrochloride

• ChemBase ID: 244785
• Molecular Formular: C10H19Cl2NO2
• Molecular Mass: 256.16936
• Monoisotopic Mass: 255.07928421
• SMILES: C(=O)(C1CCN(CC1)CCCCl)OC.Cl
• Canonical SMILES: ClCCCN1CCC(CC1)C(=O)OC.Cl
• InChI: InChI=1S/C10H18ClNO2.ClH/c1-14-10(13)9-3-7-12(8-4-9)6-2-5-11;/h9H,2-8H2,1H3;1H
• InChIKey: STRWIQJIVWLNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-chloropropyl)piperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-(3-chloropropyl)piperidine-4-carboxylate hydrochloride
• Synonyms: methyl 1-(3-chloropropyl)piperidine-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD22741248
• PubChem SID: 164300695
• PubChem CID: 71757585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4909985
• LogD (pH = 7.4): 0.28307465
• Log P: 1.1336237
• Molar Refractivity: 57.3478 cm^3
• Polarizability: 22.559855 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.991

Product Information

• Purity: 95%