N-(2-aminoethyl)-2H-indazole-3-carboxamide hydrochloride

• ChemBase ID: 266857
• Molecular Formular: C10H13ClN4O
• Molecular Mass: 240.68942
• Monoisotopic Mass: 240.07778874
• SMILES: c1(c2c(n[nH]1)cccc2)C(=O)NCCN.Cl
• Canonical SMILES: NCCNC(=O)c1[nH]nc2c1cccc2.Cl
• InChI: InChI=1S/C10H12N4O.ClH/c11-5-6-12-10(15)9-7-3-1-2-4-8(7)13-14-9;/h1-4H,5-6,11H2,(H,12,15)(H,13,14);1H
• InChIKey: UEDGPBQQJZGLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2H-indazole-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-2H-indazole-3-carboxamide hydrochloride
• Synonyms: N-(2-aminoethyl)-2H-indazole-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16040076
• PubChem SID: 164322767
• PubChem CID: 47002849

CALCULATED PROPERTIES

• Acid pKa: 8.469504
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0828507
• LogD (pH = 7.4): -1.8816226
• Log P: -1.0370786
• Molar Refractivity: 57.626 cm^3
• Polarizability: 22.699465 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 1.065

Product Information

• Purity: 95%