2-amino-2-[1-(3-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid hydrochloride

• ChemBase ID: 251898
• Molecular Formular: C13H15Cl2N3O2
• Molecular Mass: 316.1831
• Monoisotopic Mass: 315.0541321
• SMILES: c1(c(n(nc1C)c1cc(Cl)ccc1)C)C(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)c1cccc(c1)Cl)N.Cl
• InChI: InChI=1S/C13H14ClN3O2.ClH/c1-7-11(12(15)13(18)19)8(2)17(16-7)10-5-3-4-9(14)6-10;/h3-6,12H,15H2,1-2H3,(H,18,19);1H
• InChIKey: IMGLAHICQNUVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[1-(3-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid hydrochloride
• IUPAC Traditional name: amino[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid hydrochloride
• Synonyms: amino[1-(3-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD07838423
• PubChem SID: 164307808
• PubChem CID: 17390522

CALCULATED PROPERTIES

• Acid pKa: 1.4445741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4518126
• LogD (pH = 7.4): -0.4869007
• Log P: -0.45230755
• Molar Refractivity: 73.269 cm^3
• Polarizability: 28.529135 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.189

Product Information

• Purity: 95%
• Salt Data: HCl