(Z,2S)-N-(2,6-dimethylphenyl)piperidine-2-carboximidic acid

• ChemBase ID: 286697
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: Cc1c(c(ccc1)C)/N=C(/[C@@H]1CCCCN1)\O
• Canonical SMILES: O/C(=N\c1c(C)cccc1C)/[C@@H]1CCCCN1
• InChI: InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
• InChIKey: SILRCGDPZGQJOQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z,2S)-N-(2,6-dimethylphenyl)piperidine-2-carboximidic acid
• IUPAC Traditional name: (Z,2S)-N-(2,6-dimethylphenyl)piperidine-2-carboximidic acid
• Synonyms: (S)-N-(2,6-Dimethylphenyl)-2-piperidinecarboxamide

Database IDs

• CAS Number: 27262-40-4
• MDL Number: MFCD09038786
• PubChem SID: 180672228
• PubChem CID: 10014180

CALCULATED PROPERTIES

• Acid pKa: 3.4362426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0773941
• LogD (pH = 7.4): 1.0651242
• Log P: 1.0790974
• Molar Refractivity: 71.7801 cm^3
• Polarizability: 26.852495 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%