2-amino-3-(4-chloro-1-methyl-1H-pyrazol-3-yl)propanoic acid

• ChemBase ID: 283840
• Molecular Formular: C7H10ClN3O2
• Molecular Mass: 203.6262
• Monoisotopic Mass: 203.04615426
• SMILES: c1(nn(cc1Cl)C)CC(C(=O)O)N
• Canonical SMILES: Cn1cc(c(n1)CC(C(=O)O)N)Cl
• InChI: InChI=1S/C7H10ClN3O2/c1-11-3-4(8)6(10-11)2-5(9)7(12)13/h3,5H,2,9H2,1H3,(H,12,13)
• InChIKey: BOTHCDYCODSXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-chloro-1-methyl-1H-pyrazol-3-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid
• Synonyms: 2-amino-3-(4-chloro-1-methyl-1H-pyrazol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD04969636
• PubChem SID: 180669371
• PubChem CID: 19620650

CALCULATED PROPERTIES

• Acid pKa: 1.4997089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1232333
• LogD (pH = 7.4): -2.1301515
• Log P: -2.1232524
• Molar Refractivity: 58.2467 cm^3
• Polarizability: 18.496328 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.635

Product Information

• Purity: 95%