methyl 1-(2-chloroacetyl)piperidine-4-carboxylate

• ChemBase ID: 17377
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: C1(C(=O)OC)CCN(CC1)C(=O)CCl
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CCl
• InChI: InChI=1S/C9H14ClNO3/c1-14-9(13)7-2-4-11(5-3-7)8(12)6-10/h7H,2-6H2,1H3
• InChIKey: HGVZLLDJJQJDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-chloroacetyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-chloroacetyl)piperidine-4-carboxylate
• Synonyms: 1-(2-Chloro-acetyl)-piperidine-4-carboxylic acid methyl ester; methyl 1-(chloroacetyl)piperidine-4-carboxylate

Database IDs

• CAS Number: 730949-63-0
• MDL Number: MFCD04621451
• PubChem SID: 160980684
• PubChem CID: 2393454

CALCULATED PROPERTIES

• Molar Refractivity: 52.1635 cm^3
• Polarizability: 20.502975 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.17341231
• LogD (pH = 7.4): 0.17341231
• Log P: 0.17341231

PROPERTIES

Physical Property

• Melting Point: 100 - 104°C
• Partition Coefficient: 0.414
• Hydrophobicity(logP): -0.547

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%