1H-indazol-5-amine

• ChemBase ID: 70850
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: [nH]1ncc2cc(ccc12)N
• Canonical SMILES: Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C7H7N3/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,8H2,(H,9,10)
• InChIKey: XBTOSRUBOXQWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazol-5-amine
• IUPAC Traditional name: 1H-indazol-5-amine
• Synonyms: 5-Aminoindazole; 1H-Indazol-5-amine; 5-Amino-1H-indazole 98%; 5-Amino-1H-indazole; 5-Aminoindazole; 5-氨基吲唑

Database IDs

• CAS Number: 19335-11-6
• EC Number: 242-971-5
• MDL Number: MFCD00037975
• Beilstein Number: 3259
• PubChem SID: 162036558; 24891040
• PubChem CID: 88012

CALCULATED PROPERTIES

• Acid pKa: 13.438374
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.46398488
• LogD (pH = 7.4): 0.4673384
• Log P: 0.46738175
• Molar Refractivity: 40.7735 cm^3
• Polarizability: 15.799099 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-178°C; 172-178°C; 175-178 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Air Sensitive/Store under Argon
• RTECS: NK7711000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25; 25-36/37/38
• Safety Statements: 26-36-45; 36-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P280F-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7N3

DETAILS

Sigma Aldrich - A59557

Packaging
5, 25 g in glass bottle