2-(1-methyl-1H-indazol-5-yl)ethan-1-amine

• ChemBase ID: 87466
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1cc2cc(ccc2n1C)CCN
• Canonical SMILES: NCCc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C10H13N3/c1-13-10-3-2-8(4-5-11)6-9(10)7-12-13/h2-3,6-7H,4-5,11H2,1H3
• InChIKey: LHXUJNARGXBDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-indazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-methylindazol-5-yl)ethanamine
• Synonyms: 2-(1-Methyl-1H-indazol-5-yl)ethylamine; 5-(2-Aminoethyl)-1-methyl-1H-indazole

Database IDs

• CAS Number: 1130309-67-9
• MDL Number: MFCD12028591
• PubChem SID: 162074524
• PubChem CID: 44119272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1739287
• LogD (pH = 7.4): -1.4468851
• Log P: 0.8344134
• Molar Refractivity: 64.5175 cm^3
• Polarizability: 21.582102 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant