CAS 6278-73-5 2-(4-Aminophenyl)benzothiazole (HCID 234475)

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Basic information

CAS: 6278-73-5
Standard SMILES: Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: WKRCOZSCENDENK-UHFFFAOYSA-N
Molecular formula: C13H10N2S
Average molar mass: 226.3 g/mol
Monoisotopic mass: 226.05646932

Overview

an agent with selective profile of in vitro anti-tumour activity; structure in first source

Names & identifiers

Preferred name: 2-(4-Aminophenyl)benzothiazole
IUPAC: 4-(1,3-benzothiazol-2-yl)aniline
English name: 4-Benzothiazol-2-yl-phenylamine
Molecular formula: C13H10N2S
Molecular weight: 226.3

Names & synonyms

6278-73-54-(1,3-benzothiazol-2-yl)aniline2-(4-aminophenyl)benzothiazoleDTXSID10283948RefChem:456708CJM-126DTXCID20235099687-165-84-(benzo[d]thiazol-2-yl)aniline4-Benzothiazol-2-yl-phenylamine4-(2-Benzothiazolyl)aniline4-(1,3-Benzothiazol-2-yl)phenylamine

Show more names

AKOS BB-7996ASISCHEM T31088ART-CHEM-BB B025080TIMTEC-BB SBB000671OTAVA-BB BB7216513379LABOTEST-BB LT001436432-(p-aminophenyl)benzothiazole4-(2-benzothiazolyl)-benzenamin

[4-(1,3-benzothiazol-2-yl)phenyl]amineMFCD001828964-(2-Benzothiazolyl)benzenamineBenzenamine, 4-(2-benzothiazolyl)-4-Benzothiazol-2-ylphenylamineNSC34445NSC-34445CBDivE_010932

Database identifiers

CAS: 6278-73-5
PubChem CID: 234475
DTXSID

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 238

Experimental & physicochemical properties

LogP1.98

Physicochemical properties

Melting point: 152 · 152-154℃
Boiling point: 423.3 · 423.3±47.0 °C(Predicted)
Density: 1.301 · 1.301±0.06 g/cm3(Predicted)
RTECS: 9853100 · CX9853100
storage temp.: 2 · 2-8°C
pka: 2.78 · 2.78±0.10(Predicted)
form: powder to crystal
color: White to Orange to Green
InChI: InChI=1S/C13H10N2S/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2
InChIKey: WKRCOZSCENDENK-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C2=NC3=CC=CC=C3S2)C=C1
CAS DataBase Reference: 6278 · 6278-73-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.