1H-indazol-5-ylmethanamine

• ChemBase ID: 65160
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(ccc2[nH]ncc2c1)CN
• Canonical SMILES: NCc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C8H9N3/c9-4-6-1-2-8-7(3-6)5-10-11-8/h1-3,5H,4,9H2,(H,10,11)
• InChIKey: AQMGFFLBKVOJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazol-5-ylmethanamine; (1H-indazol-5-yl)methanamine
• IUPAC Traditional name: 1H-indazol-5-ylmethanamine
• Synonyms: 5-(Aminomethyl)-1H-indazole; (1H-Indazol-5-yl)methylamine; (1H-Indazol-5-yl)methanamine

Database IDs

• CAS Number: 267413-25-2
• MDL Number: MFCD09028157
• PubChem SID: 162030899
• PubChem CID: 12096223

CALCULATED PROPERTIES

• Acid pKa: 12.113751
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5516086
• LogD (pH = 7.4): -1.5131046
• Log P: 0.42207614
• Molar Refractivity: 44.5465 cm^3
• Polarizability: 18.052803 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%