CAS 13479-88-4 5,7-Dichlorothiazolo(5,4-d)pyrimidine (HCID 609639)

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Basic information

CAS: 13479-88-4
Standard SMILES: Clc1nc(Cl)c2ncsc2n1
InChIKey: XYBGDWLYHQAUQM-UHFFFAOYSA-N
Molecular formula: C5HCl2N3S
Average molar mass: 206.05 g/mol
Monoisotopic mass: 204.9268236

Names & identifiers

Preferred name: 5,7-Dichlorothiazolo(5,4-d)pyrimidine
IUPAC: 5,7-dichloro-[1,3]thiazolo[5,4-d]pyrimidine
English name: 5,7-dichlorothiazolo[5,4-d]pyrimidine
Molecular formula: C5HCl2N3S
Molecular weight: 206.05

Names & synonyms

5,7-dichlorothiazolo[5,4-d]pyrimidineDTXSID703461045,7-Dichlorothiazolo(5,4-d)pyrimidineRefChem:1072238DTXCID2029717713479-88-45,7-dichloro-[1,3]thiazolo[5,4-d]pyrimidineMFCD09702027C5HCl2N3S5,7-Dichloro-thiazolo[5,4-d]pyrimidineThiazolo[5,4-d]pyrimidine, 5,7-dichloro-SCHEMBL4406749

Show more names

AKOS015909380BCP01359SCHEMBL29389685CS-W018716HY-W017930PB32745AC-29392DS-12221

Database identifiers

CAS: 13479-88-4
PubChem CID: 609639
DTXSID: DTXSID70346104
EC Number: 875-907-5
Nikkaji: J101.668G

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 66.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 148.5 · 148.5-149.5 °C
Boiling point: 281.2 · 281.2±22.0 °C(Predicted)
Density: 1.767 · 1.767±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: 2 mg/ml,DMSO: · DMF: 2 mg/ml,DMSO: 1 mg/ml,Ethanol: insol,PBS (pH 7.2): insol
form: A solid
pka: -2.68 · -2.68±0.50(Predicted)
color: Light yellow to brown
InChI: InChI=1S/C5HCl2N3S/c6-3-2-4(11-1-8-2)10-5(7)9-3/h1H
InChIKey: XYBGDWLYHQAUQM-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=C2N=CSC2=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338