Ethyl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

HCID 3049331

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Basic information

CAS: 64670-44-6
Standard SMILES: CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIKey: JWMBRHXWZASKPP-QOKNQOGYSA-N
Molecular formula: C19H24N2O6
Average molar mass: 376.4 g/mol
Monoisotopic mass: 376.16343649

Names & identifiers

Preferred name: Ethyl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
IUPAC: ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
English name: ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4, 5,7-tetrahydro-1H-indazole-5-carboxylate
Molecular formula: C19H24N2O6
Molecular weight: 376.4

Names & synonyms

64670-44-6DTXSID60983289Ethyl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylateRefChem:1084905DTXCID9014105322H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-4-(3,4-dimethoxyphenyl)-6-methyl-, ethyl ester, (4-alpha,5-beta,6-alpha)-Ethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylateethyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4, 5,7-tetrahydro-1H-indazole-5-carboxylate2H-Indazole-5-carboxylic acid, 4-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-3,6-dihydroxy-6-methyl-, ethyl ester, (4α,5β,6α)- (9CI)

Database identifiers

CAS: 64670-44-6
PubChem CID: 3049331
DTXSID: DTXSID60983289

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 106 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 27
Formal charge: 0
Complexity: 636

Physicochemical properties

Boiling point: 529.964 · 529.964±50.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.307 · 1.307±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 7.633 · 7.633±0.70(predicted)

Chemistry & industry

Suppliers1 total

HONEST JOY HOLDINGS LIMITED[email protected]

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