3-(1H-indazol-1-yl)propan-1-amine

• ChemBase ID: 33059
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1n(c2c(c1)cccc2)CCCN
• Canonical SMILES: NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C10H13N3/c11-6-3-7-13-10-5-2-1-4-9(10)8-12-13/h1-2,4-5,8H,3,6-7,11H2
• InChIKey: QGWLKJMMXIXRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(indazol-1-yl)propan-1-amine
• Synonyms: 3-(1H-Indazol-1-yl)propan-1-amine

Database IDs

• CAS Number: 933744-08-2
• MDL Number: MFCD09702147
• PubChem SID: 160996366
• PubChem CID: 11959109

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3429255
• LogD (pH = 7.4): -1.9819275
• Log P: 0.6829597
• Molar Refractivity: 64.1043 cm^3
• Polarizability: 21.66654 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false