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C₂₁H₁₅N₃O₄CAS 201530-41-8373.37 g/mol

Open in Covalent MOL file

Carboxylic acid Phenol

Properties

Molecular formula: C₂₁H₁₅N₃O₄
Molar mass: 373.37 g/mol
Exact mass: 373.1063 Da
pKa: 4.57, 8.71, 10.12, 10.56
Water solubility: 400 mg/L (25 °C)
logP: 3.71Crippen estimate
Polar surface area: 108.5 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed54.5% of notifiers
H312 Harmful in contact with skin18.2% of notifiers
H315 Causes skin irritation18.2% of notifiers
H319 Causes serious eye irritation18.2% of notifiers
H332 Harmful if inhaled18.2% of notifiers
H335 May cause respiratory irritation18.2% of notifiers
H400 Very toxic to aquatic life27.3% of notifiers
H410 Very toxic to aquatic life with long lasting effects36.4% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

201530-41-8

SMILES

O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1

InChIKey

BOFQWVMAQOTZIW-UHFFFAOYSA-N

InChI

InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)

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Names and synonyms

8 names

Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-
4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid
ICL 670A
ICL 670
4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
Exjade
Asunra
Jadenu

Work with Deferasirox

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid81282-82-842 % similar 4-(1H-Pyrrol-1-yl)benzoic acid22106-33-840 % similar 4-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)benzoic acid23249-95-840 % similar 4-(4H-1,2,4-Triazol-4-yl)benzoic acid157069-48-240 % similar 4-(1H-Pyrazol-1-yl)benzoic acid16209-00-039 % similar 4-Benzoylbenzoic acid611-95-039 % similar 2,4,6-Tris(4-carboxyphenyl)-1,3,5-triazine61414-16-239 % similar 2'-Fluorobiphenyl-4-carboxylic acid365-12-837 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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