4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 61014
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: n1[nH]cc2c1CCCC2
• Canonical SMILES: C1CCc2c(C1)n[nH]c2
• InChI: InChI=1S/C7H10N2/c1-2-4-7-6(3-1)5-8-9-7/h5H,1-4H2,(H,8,9)
• InChIKey: GDSQTWDUCDSZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indazole; 4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-indazole; 4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 4,5,6,7-Tetrahydroindazole; 4,5,6,7-tetrahydro-1H-indazole; 4,5,6,7-Tetrahydro-1H-indazole; 4,5,6,7-Tetrahydro-2H-indazole; 4,5,6,7-四氰吲唑; 4,5,6,7-四氢吲唑

Database IDs

• CAS Number: 2305-79-5
• EC Number: 218-977-9
• MDL Number: MFCD00014565; MFCD00462153
• Beilstein Number: 2420
• PubChem SID: 162026755; 24868188
• PubChem CID: 75317

CALCULATED PROPERTIES

• Acid pKa: 15.589796
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4933958
• LogD (pH = 7.4): 1.4937729
• Log P: 1.4937776
• Molar Refractivity: 37.2591 cm^3
• Polarizability: 13.612754 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84°C; 81 - 83°C; 83-85 °C(lit.)
• Boiling Point: 140-142°C/2mm
• Hydrophobicity(logP): 1.353

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H10N2

DETAILS

Sigma Aldrich - 445525

Packaging
5 g in glass bottle