Vismodegib
Properties
- Molecular formula
- C19H14Cl2N2O3S
- Molar mass
- 421.29 g/mol
- Exact mass
- 420.0102 Da
- Boiling point
- 561.6 °C
- pKa
- 3.8 (pyridinium cation)
- logP
- 5.10Crippen estimate
- Polar surface area
- 79.6 Ų
- H-bond donors / acceptors
- 1 / 4
- Rotatable bonds
- 4
Hazards
Danger
- H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled25% of notifiers
- H302 Harmful if swallowed25% of notifiers
- H315 Causes skin irritation25% of notifiers
- H319 Causes serious eye irritation25% of notifiers
- H335 May cause respiratory irritation25% of notifiers
- H360 May damage fertility or the unborn child25% of notifiers
- H361d Suspected of damaging the unborn child25% of notifiers
- H373 May causes damage to organs through prolonged or repeated exposure25% of notifiers
- H400 Very toxic to aquatic life50% of notifiers
- H410 Very toxic to aquatic life with long lasting effects50% of notifiers
Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
879085-55-9SMILES
CS(=O)(=O)c1ccc(C(O)=Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1InChIKey
BPQMGSKTAYIVFO-UHFFFAOYSA-NInChI
InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Erivedge
- Benzamide, 2-chloro-N-[4-chloro-3-(2-pyridinyl)phenyl]-4-(methylsulfonyl)-
- 2-Chloro-N-[4-chloro-3-(2-pyridinyl)phenyl]-4-(methylsulfonyl)benzamide
- GDC 0449
Work with Vismodegib
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
2-Chloro-4-(methylsulfonyl)benzoic acid53250-83-246 % similar
4-Chloro-3-(2-pyridinyl)benzenamine879088-41-240 % similar
2-Chloro-4-(methylsulfonyl)benzenamine13244-35-436 % similar
Sulcotrione99105-77-836 % similar
1-Chloro-4-(methylsulfonyl)-2-nitrobenzene97-07-433 % similar
3-Methanesulfonylbenzoic acid5345-27-733 % similar
2-Chloro-5-nitrobenzanilide22978-25-232 % similar
4-(Methylsulfonyl)-2-nitrobenzoic acid110964-79-931 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.