1-carbamimidoylpiperidine-4-carboxylic acid

• ChemBase ID: 289724
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: O=C(C1CCN(C(=N)N)CC1)O
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=N)N
• InChI: InChI=1S/C7H13N3O2/c8-7(9)10-3-1-5(2-4-10)6(11)12/h5H,1-4H2,(H3,8,9)(H,11,12)
• InChIKey: DCYAOXOBKROXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidoylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-carbamimidoylpiperidine-4-carboxylic acid
• Synonyms: 1-Carbamimidoylpiperidine-4-carboxylic acid

Database IDs

• CAS Number: 135322-16-6
• PubChem SID: 180675255
• PubChem CID: 5152314

CALCULATED PROPERTIES

• Acid pKa: 4.44845
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2995272
• LogD (pH = 7.4): -2.2694745
• Log P: -2.2691717
• Molar Refractivity: 54.31 cm^3
• Polarizability: 16.491938 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%