2-[(4-chloropyridin-2-yl)formamido]-4-methylpentanoic acid

• ChemBase ID: 265338
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)c1cc(ccn1)Cl
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1nccc(c1)Cl)C
• InChI: InChI=1S/C12H15ClN2O3/c1-7(2)5-10(12(17)18)15-11(16)9-6-8(13)3-4-14-9/h3-4,6-7,10H,5H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: DKNDWNDGLDQVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloropyridin-2-yl)formamido]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(4-chloropyridin-2-yl)formamido]-4-methylpentanoic acid
• Synonyms: 2-[(4-chloropyridin-2-yl)formamido]-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD07686080
• PubChem SID: 164321248
• PubChem CID: 16270014

CALCULATED PROPERTIES

• Acid pKa: 3.3310375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.033292957
• LogD (pH = 7.4): -1.2988315
• Log P: 2.1206424
• Molar Refractivity: 66.5611 cm^3
• Polarizability: 25.80886 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.029

Product Information

• Purity: 95%