2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 91804
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: [nH]1[nH]c2c(cccc2)c1=O
• Canonical SMILES: O=c1[nH][nH]c2c1cccc2
• InChI: InChI=1S/C7H6N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h1-4H,(H2,8,9,10)
• InChIKey: SWEICGMKXPNXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 1,2-dihydroindazol-3-one
• Synonyms: 3-Hydroxy-1H-indazole; 3-Indazolinone; INDAZOLINONE; 3-Oxoindazoline; Indazolin-3-one; 1,2-Dihydro-3H-indazol-3-one; 2,3-dihydro-1H-indazol-3-one; 3-羟基-1H-吲唑; 3-吲唑啉酮

Database IDs

• CAS Number: 7364-25-2
• EC Number: 230-904-2
• MDL Number: MFCD00005685
• Beilstein Number: 3733
• PubChem SID: 24880482; 162078502; 24895978
• PubChem CID: 81829

CALCULATED PROPERTIES

• Acid pKa: 10.479183
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6028212
• LogD (pH = 7.4): 1.6024882
• Log P: 1.6028434
• Molar Refractivity: 38.759 cm^3
• Polarizability: 13.576987 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226°C; 250 - 252°C; 250-252 °C(lit.)
• Hydrophobicity(logP): 1.529

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: rat ... Alox5(25290)

Product Information

• Purity: ≥96% (CHN); 95%; 97%
• Grade: technical
• Empirical Formula (Hill Notation): C7H6N2O

DETAILS

MP Biomedicals - 05203677

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I2606

Packaging
10 g in glass bottle