2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)acetic acid hydrochloride

• ChemBase ID: 242780
• Molecular Formular: C9H16ClN3O2
• Molecular Mass: 233.69524
• Monoisotopic Mass: 233.09310445
• SMILES: n1(nc(cc1N)C(C)(C)C)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cn1nc(cc1N)C(C)(C)C.Cl
• InChI: InChI=1S/C9H15N3O2.ClH/c1-9(2,3)6-4-7(10)12(11-6)5-8(13)14;/h4H,5,10H2,1-3H3,(H,13,14);1H
• InChIKey: MVCVHQXBTQLLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: (5-amino-3-tert-butylpyrazol-1-yl)acetic acid hydrochloride
• Synonyms: 2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22578514
• PubChem SID: 164298690
• PubChem CID: 71757082

CALCULATED PROPERTIES

• Acid pKa: 3.6005416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4429825
• LogD (pH = 7.4): -2.082764
• Log P: 0.49016872
• Molar Refractivity: 63.2936 cm^3
• Polarizability: 19.799095 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%