3-amino-2-[(1-methyl-1H-pyrazol-4-yl)methyl]propanoic acid hydrochloride

• ChemBase ID: 246686
• Molecular Formular: C8H14ClN3O2
• Molecular Mass: 219.66866
• Monoisotopic Mass: 219.07745438
• SMILES: n1n(cc(c1)CC(C(=O)O)CN)C.Cl
• Canonical SMILES: NCC(C(=O)O)Cc1cnn(c1)C.Cl
• InChI: InChI=1S/C8H13N3O2.ClH/c1-11-5-6(4-10-11)2-7(3-9)8(12)13;/h4-5,7H,2-3,9H2,1H3,(H,12,13);1H
• InChIKey: FEZVMHZHJKEMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302596
• PubChem CID: 71758050

CALCULATED PROPERTIES

• Acid pKa: 3.5619879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6279757
• LogD (pH = 7.4): -2.6245618
• Log P: -2.6242087
• Molar Refractivity: 58.8767 cm^3
• Polarizability: 18.343199 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.381

Product Information

• Purity: 95%