CAS 174180-43-9 tert-butyl 6-fluoro-3-methyl-1H-indazole-1-carboxylate (HCID 53779261)

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Basic information

CAS: 174180-43-9
Standard SMILES: Cc1nn(C(=O)OC(C)(C)C)c2cc(F)ccc12
InChIKey: DUCCZQPTYHOBJG-UHFFFAOYSA-N
Molecular formula: C13H15FN2O2
Average molar mass: 250.27 g/mol
Monoisotopic mass: 250.11175594

Names & identifiers

Preferred name: tert-butyl 6-fluoro-3-methyl-1H-indazole-1-carboxylate
IUPAC: tert-butyl 6-fluoro-3-methylindazole-1-carboxylate
English name: tert-butyl 6-fluoro-3-methyl-1H-indazole-1-carboxylate
Molecular formula: C13H15FN2O2
Molecular weight: 250.27

Names & synonyms

174180-43-9tert-butyl 6-fluoro-3-methyl-1H-indazole-1-carboxylatetert-butyl 6-fluoro-3-methylindazole-1-carboxylate1H-Indazole-1-carboxylic acid, 6-fluoro-3-methyl-, 1,1-dimethylethyl esterSCHEMBL8212259tert-Butyl6-fluoro-3-methyl-1H-indazole-1-carboxylateDTXSID70706603DUCCZQPTYHOBJG-UHFFFAOYSA-NDB-0649476-Fluoro-3-methyl-indazole-1-carboxylic acid tert-butyl ester1,1-Dimethylethyl 6-fluoro-3-methyl-1H-indazole-1-carboxylate

Database identifiers

CAS: 174180-43-9
PubChem CID: 53779261
DTXSID: DTXSID70706603

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 44.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 329

Physicochemical properties

Boiling point: 349.3 · 349.3±34.0 °C(Predicted)
Density: 1.19 · 1.19±0.1 g/cm3(Predicted)
pka: -1.16 · -1.16±0.50(Predicted)

Chemistry & industry

Suppliers10 total

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

郑州药领医药科技有限公司13526569071 · [email protected]

赛纳斯特化学（欢迎点击联系）021-60343070

上海裕兰生物科技有限公司021-57171705 13817537615 · [email protected]

武汉沃格达生物科技有限公司15071299552 · [email protected]

Related reactions

2 records

New reaction record

HRID 343141As reactantuspto-grants-1999_01

HRID 1225152As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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