2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 283783
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(c(cc(n1)C)N)CC(=O)O
• Canonical SMILES: Cc1cc(n(n1)CC(=O)O)N
• InChI: InChI=1S/C6H9N3O2/c1-4-2-5(7)9(8-4)3-6(10)11/h2H,3,7H2,1H3,(H,10,11)
• InChIKey: HHWFOORIDAKLNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (5-amino-3-methylpyrazol-1-yl)acetic acid
• Synonyms: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetic acid; (5-amino-3-methyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• CAS Number: 890014-47-8
• MDL Number: MFCD06255260
• PubChem SID: 180669314
• PubChem CID: 4737041

CALCULATED PROPERTIES

• Acid pKa: 3.4726474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5816245
• LogD (pH = 7.4): -4.045245
• Log P: -1.7004014
• Molar Refractivity: 49.5912 cm^3
• Polarizability: 14.331353 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.655

Product Information

• Purity: 95%