2-methyl-2-(pyridin-3-yl)propanoic acid hydrochloride

• ChemBase ID: 245755
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C(C(=O)O)(c1cnccc1)(C)C.Cl
• Canonical SMILES: OC(=O)C(c1cccnc1)(C)C.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-9(2,8(11)12)7-4-3-5-10-6-7;/h3-6H,1-2H3,(H,11,12);1H
• InChIKey: ASRHMGNFTHBRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(pyridin-3-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-methyl-2-(pyridin-3-yl)propanoic acid hydrochloride
• Synonyms: 2-methyl-2-(pyridin-3-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD23144144
• PubChem SID: 164301665
• PubChem CID: 71757795

CALCULATED PROPERTIES

• Acid pKa: 3.8025885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.019352546
• LogD (pH = 7.4): -1.5908898
• Log P: 0.58776325
• Molar Refractivity: 44.2842 cm^3
• Polarizability: 17.309927 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.625

Product Information

• Purity: 95%