2,4-Dichlorothieno[3,2-d]pyrimidine

HCID 12712832CAS 16234-14-3

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Basic information

Standard SMILES: Clc1nc(Cl)c2sccc2n1
InChIKey: AQECFYPZMBRCIA-UHFFFAOYSA-N
Molecular formula: C6H2Cl2N2S
Average molar mass: 205.06 g/mol
Monoisotopic mass: 203.9315746

Names & identifiers

Preferred name: 2,4-Dichlorothieno[3,2-d]pyrimidine
IUPAC: 2,4-dichlorothieno[3,2-d]pyrimidine
English name: 2,4-Dichlorothieno[3,2-d]pyrimidine
Molecular formula: C6H2Cl2N2S
Molecular weight: 205.06

Names & synonyms

2,4-Dichlorothieno[3,2-d]pyrimidine16234-14-3DTXSID105077122,4-Dichlorothieno(3,2-d)pyrimidineRefChem:246366DTXCID80458520695-110-4MFCD08448158thieno[3,2-d]pyrimidine, 2,4-dichloro-2,4-dichloro-thieno[3,2-d]pyrimidineJAK1/2/3 Inhibitor 1SCHEMBL55563

Show more names

DCTPYEOS-603432,4-dichlorothieno4-dichlorothieno[32,4-dichlorothieno[3,2-d]...orothiopheno[3,2-d]pyrimidine2,4-dichlorothieno[3,2-d]pgriMidine2,4-Dichlorothieno[3,2-d]pyrimidine>2,4-Dichlorothiopheno[3,2-d]pyrimidine

orb1819099orb2900505CHEMBL3236403SCHEMBL31462939AQECFYPZMBRCIA-UHFFFAOYSA-N24-Dichlorothieno[32-d]pyrimidineCS-B00582.4-dichlorothieno[3,2-d]pyrimidine

Database identifiers

CAS: 16234-14-3
PubChem CID: 12712832
DTXSID: DTXSID10507712
ChEMBL: CHEMBL3236403
EC Number: 695-110-4
Nikkaji: J3.284.572J

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 54 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 136 to · 136.0 to 140.0 °C
Boiling point: 274.8 · 274.8±22.0 °C(Predicted)
Density: 1.662 · 1.662±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: -0.72 · -0.72±0.40(Predicted)
color: White to Almost white
InChI: InChI=1S/C6H2Cl2N2S/c7-5-4-3(1-2-11-4)9-6(8)10-5/h1-2H
InChIKey: AQECFYPZMBRCIA-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=C2SC=CC2=N1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Safety Statements: 24 · 24/25
RIDADR: 2811 · UN2811
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29335990 · 29335990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Irrit. 2

Safety & regulation

Safety data

wgk: WGK 3
ridadr: UN2811
hs_code: 29335990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H302-H315-H319-H332-H335
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2
Precautionary statements: P261-P280-P305+P351+P338