methyl 2-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetate hydrochloride

• ChemBase ID: 273669
• Molecular Formular: C8H14ClN3O2
• Molecular Mass: 219.66866
• Monoisotopic Mass: 219.07745438
• SMILES: n1n(cc(c1)CNCC(=O)OC)C.Cl
• Canonical SMILES: COC(=O)CNCc1cnn(c1)C.Cl
• InChI: InChI=1S/C8H13N3O2.ClH/c1-11-6-7(4-10-11)3-9-5-8(12)13-2;/h4,6,9H,3,5H2,1-2H3;1H
• InChIKey: MUUYQKIDSNEZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetate hydrochloride
• IUPAC Traditional name: methyl 2-{[(1-methylpyrazol-4-yl)methyl]amino}acetate hydrochloride
• Synonyms: methyl 2-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetate hydrochloride

Database IDs

• MDL Number: MFCD18785531
• PubChem SID: 164329579
• PubChem CID: 54592896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6500346
• LogD (pH = 7.4): -0.42054185
• Log P: -0.41666794
• Molar Refractivity: 59.0631 cm^3
• Polarizability: 18.584583 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -0.411

Product Information

• Purity: 95%