2-Amino-benzothiazole-6-carbonitrile

C₈H₅N₃SCAS 19759-66-1175.21 g/mol

Open in Covalent MOL file

Nitrile Primary amine

Properties

Molecular formula: C₈H₅N₃S
Molar mass: 175.21 g/mol
Exact mass: 175.0204 Da
logP: 1.75Crippen estimate
Polar surface area: 62.7 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 0

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled12.5% of notifiers
H302 Harmful if swallowed87.5% of notifiers
H312 Harmful in contact with skin75% of notifiers
H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H332 Harmful if inhaled75% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

19759-66-1

SMILES

C1=CC2=C(C=C1C#N)SC(=N2)N

InChIKey

GDFCZZHSWGWCHP-UHFFFAOYSA-N

InChI

InChI=1S/C8H5N3S/c9-4-5-1-2-6-7(3-5)12-8(10)11-6/h1-3H,(H2,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

2-Aminobenzothiazole-6-carbonitrile

Work with 2-Amino-benzothiazole-6-carbonitrile

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

2-Amino-6-(trifluoromethyl)benzothiazole777-12-850 % similar 2-Amino-benzothiazole-6-carboxylic acid methyl ester66947-92-043 % similar 2-Amino-5-fluorobenzothiazole20358-07-043 % similar 3,4-Diaminobenzonitrile17626-40-342 % similar 4-Chloroquinazoline-6-carbonitrile150449-97-140 % similar 5-(Trifluoromethyl)-1,3-benzothiazol-2-amine60388-38-740 % similar 2-Amino-4-cyanopyridine42182-27-438 % similar 4-Amino-3-chlorobenzonitrile21803-75-838 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

6-Amino-1,3-benzothiazole-2-carbonitrile7724-12-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook