2-(1-methyl-1H-indazol-4-yl)ethan-1-amine

• ChemBase ID: 87465
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1cc2c(cccc2n1C)CCN
• Canonical SMILES: NCCc1cccc2c1cnn2C
• InChI: InChI=1S/C10H13N3/c1-13-10-4-2-3-8(5-6-11)9(10)7-12-13/h2-4,7H,5-6,11H2,1H3
• InChIKey: NIRMPNFSVIIPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-indazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-methylindazol-4-yl)ethanamine
• Synonyms: 2-(1-Methyl-1H-indazol-4-yl)ethylamine; 4-(2-Aminoethyl)-1-methyl-1H-indazole

Database IDs

• PubChem SID: 162104492
• PubChem CID: 44119271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.170625
• LogD (pH = 7.4): -1.4004767
• Log P: 0.8344134
• Molar Refractivity: 64.5175 cm^3
• Polarizability: 21.58212 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant