Basic information
- CAS
53050-28-5- Standard SMILES
Cn1cnc2[nH]c(Cl)nc(=S)c21- InChIKey
FFVNDUREZPOYQP-UHFFFAOYSA-N- Molecular formula
- C6H5ClN4S
- Average molar mass
- 200.65 g/mol
- Monoisotopic mass
- 199.992345
Names & identifiers
- Preferred name
- 2-Chloro-7-methyl-3,7-dihydro-6H-purine-6-thione
- IUPAC
- 2-chloro-7-methyl-3H-purine-6-thione
- English name
- 2-chloro-7-methyl-3H-purine-6-thione
- Molecular formula
- C6H5ClN4S
- Molecular weight
- 200.65
Names & synonyms
53050-28-5DTXSID903935392-Chloro-7-methyl-3,7-dihydro-6H-purine-6-thioneRefChem:259178DTXCID403443992-Chloro-7-methyl-1H-purine-6(7H)-thione2-chloro-7-methyl-3H-purine-6-thioneNSC227332-chloro-7-methyl-6-thiopurine2-chloro-7-methyl-6-purinethioneNSC-22733DB-303216
Show more names
6H-Purine-6-thione, 2-chloro-1,7-dihydro-7-methyl-
Database identifiers
- CAS
53050-28-5- PubChem CID
- 3548652
- DTXSID
DTXSID90393539- Nikkaji
- J2.558.045A
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 74.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Melting point
- 300 °C · >300 °C
- Boiling point
- 446.6 · 446.6±37.0 °C(Predicted)
- Density
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- pka
- 5.18 · 5.18±0.20(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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