1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 259589
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1(n(ccn1)C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C11H17N3O2/c1-13-7-4-12-10(13)8-14-5-2-9(3-6-14)11(15)16/h4,7,9H,2-3,5-6,8H2,1H3,(H,15,16)
• InChIKey: CFMOKBUCAUKLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11858103
• PubChem SID: 164315499
• PubChem CID: 42961844

CALCULATED PROPERTIES

• Acid pKa: 4.1099253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.280282
• LogD (pH = 7.4): -2.470738
• Log P: -2.2837644
• Molar Refractivity: 60.1611 cm^3
• Polarizability: 23.127281 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -2.773

Product Information

• Purity: 95%