Trichostatin A

C₁₇H₂₂N₂O₃CAS 58880-19-6302.37 g/mol

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Alkene Ketone Oxime Tertiary amine

Properties

Molecular formula: C₁₇H₂₂N₂O₃
Molar mass: 302.37 g/mol
Exact mass: 302.1630 Da
Melting point: 140–143 °C
logP: 3.42Crippen estimate
Polar surface area: 73.1 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 6
Stereocentres: Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled15% of notifiers
H302 Harmful if swallowed99.5% of notifiers
H312 Harmful in contact with skin99.5% of notifiers
H315 Causes skin irritation98.9% of notifiers
H317 May cause an allergic skin reaction98.4% of notifiers
H319 Causes serious eye irritation99.5% of notifiers
H332 Harmful if inhaled98.9% of notifiers
H335 May cause respiratory irritation98.4% of notifiers

Aggregated from 187 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

58880-19-6

SMILES

CC(/C=C/C(O)=NO)=C[C@@H](C)C(=O)c1ccc(N(C)C)cc1

InChIKey

RTKIYFITIVXBLE-QEQCGCAPSA-N

InChI

InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1

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Names and synonyms

6 names

2,4-Heptadienamide, 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-, (2E,4E,6R)-
2,4-Heptadienamide, 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-, [R-(E,E)]-
(2E,4E,6R)-7-[4-(Dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide
(R)-Trichostatin A
TSA
(R)-(+)-Trichostatin A

Work with Trichostatin A

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

Inulinase9025-67-657 % similar 4-(Dimethylamino)benzoic acid619-84-138 % similar 4-Dimethylaminoacetophenone2124-31-436 % similar 4-(Dimethylamino)benzoyl chloride4755-50-436 % similar 4,4'-Bis(dimethylamino)benzophenone90-94-835 % similar 4-(Dimethylamino)cinnamic acid1552-96-135 % similar 3-(2-(4-(Dimethylamino)phenyl)diazenyl)benzoic acid20691-84-333 % similar p-Dimethylaminobenzophenone530-44-932 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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