methyl 6-amino-2-methyl-2H-indazole-3-carboxylate

• ChemBase ID: 118077
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1(n(nc2c1ccc(c2)N)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)nc2c1ccc(c2)N
• InChI: InChI=1S/C10H11N3O2/c1-13-9(10(14)15-2)7-4-3-6(11)5-8(7)12-13/h3-5H,11H2,1-2H3
• InChIKey: TYYPYPGXQJGNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-2-methyl-2H-indazole-3-carboxylate
• IUPAC Traditional name: methyl 6-amino-2-methylindazole-3-carboxylate
• Synonyms: methyl 6-amino-2-methyl-2H-indazole-3-carboxylate

Database IDs

• MDL Number: MFCD16653376
• PubChem SID: 162090011
• PubChem CID: 45496744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86992663
• LogD (pH = 7.4): 0.87097174
• Log P: 0.8709851
• Molar Refractivity: 67.6428 cm^3
• Polarizability: 21.975788 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.582

Product Information

• Purity: 95+%