methyl 4-cyanopiperidine-4-carboxylate hydrochloride

• ChemBase ID: 246927
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: C1(C(=O)OC)(C#N)CCNCC1.Cl
• Canonical SMILES: COC(=O)C1(CCNCC1)C#N.Cl
• InChI: InChI=1S/C8H12N2O2.ClH/c1-12-7(11)8(6-9)2-4-10-5-3-8;/h10H,2-5H2,1H3;1H
• InChIKey: AANCMLHBNLKLJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyanopiperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-cyanopiperidine-4-carboxylate hydrochloride
• Synonyms: methyl 4-cyanopiperidine-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD12408598
• PubChem SID: 164302837
• PubChem CID: 71758114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0318155
• LogD (pH = 7.4): -1.3893445
• Log P: -0.168218
• Molar Refractivity: 43.0419 cm^3
• Polarizability: 16.908669 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.053

Product Information

• Purity: 95%