2-chloro-3-hydroxypentanoic acid

• ChemBase ID: 79646
• Molecular Formular: C5H9ClO3
• Molecular Mass: 152.57616
• Monoisotopic Mass: 152.02402183
• SMILES: O=C(C(C(O)CC)Cl)O
• Canonical SMILES: CCC(C(C(=O)O)Cl)O
• InChI: InChI=1S/C5H9ClO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2H2,1H3,(H,8,9)
• InChIKey: YQCTZVNOLZUALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-hydroxypentanoic acid
• IUPAC Traditional name: 2-chloro-3-hydroxypentanoic acid
• Synonyms: 2-Chloro-3-hydroxypentanoic acid

Database IDs

• MDL Number: MFCD00117773
• PubChem SID: 162044409
• PubChem CID: 2775284

CALCULATED PROPERTIES

• Acid pKa: 3.7327876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.99217886
• LogD (pH = 7.4): -2.5170155
• Log P: 0.7749498
• Molar Refractivity: 32.3773 cm^3
• Polarizability: 13.088591 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant