methyl 3-amino-2-[(1-methyl-1H-pyrazol-4-yl)methyl]propanoate dihydrochloride

• ChemBase ID: 271889
• Molecular Formular: C9H17Cl2N3O2
• Molecular Mass: 270.15618
• Monoisotopic Mass: 269.06978216
• SMILES: n1n(cc(c1)CC(C(=O)OC)CN)C.Cl.Cl
• Canonical SMILES: NCC(C(=O)OC)Cc1cnn(c1)C.Cl.Cl
• InChI: InChI=1S/C9H15N3O2.2ClH/c1-12-6-7(5-11-12)3-8(4-10)9(13)14-2;;/h5-6,8H,3-4,10H2,1-2H3;2*1H
• InChIKey: SMDFCOXKMBYLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089448
• PubChem SID: 164327799
• PubChem CID: 50988379

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1524901
• LogD (pH = 7.4): -1.9405338
• Log P: -0.2153498
• Molar Refractivity: 63.6458 cm^3
• Polarizability: 20.418337 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): -0.637

Product Information

• Purity: 95%