Basic information
- CAS
1346447-16-2- Standard SMILES
O=C(O)c1cc2c(Cl)ncnc2n1S(=O)(=O)c1ccccc1- InChIKey
IRHIFBDAGLUAEB-UHFFFAOYSA-N- Molecular formula
- C13H8ClN3O4S
- Average molar mass
- 337.74 g/mol
- Monoisotopic mass
- 336.99240442
Names & identifiers
- Preferred name
- 4-Chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-D]pyrimidine-6-carboxylic acid
- IUPAC
- 7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid
- English name
- 4-Chloro-7-(phenylsulfonyl)-7H-pyrrolo-[2,3-d]pyrimidine-6-carboxylic acid
- Molecular formula
- C13H8ClN3O4S
- Molecular weight
- 337.74
Names & synonyms
1346447-16-24-CHLORO-7-(PHENYLSULFONYL)-7H-PYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID4-Chloro-7-(phenylsulfonyl)-7H-pyrrolo-[2,3-d]pyrimidine-6-carboxylic acidMFCD204871187-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid7-(Benzenesulfonyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acidDTXSID10744286PB13918CS-00547294-Chloro-7-(phenylsulfonyl)-7H-pyrrolo-[2,3-d]pyrimidine-6-carboxylicacid7-(benzenesulfonyl)-4-chloro-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid4-Chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, AldrichCPR
Show more names
7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-7-(phenylsulfonyl)-
Database identifiers
- CAS
1346447-16-2- PubChem CID
- 71299079
- DTXSID
DTXSID10744286
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 532
Physicochemical properties
- Boiling point
- 622.2 · 622.2±65.0 °C(Predicted)
- Density
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- form
- solid
- pka
- 2.68 · 2.68±0.30(Predicted)
- InChI
- 1S/C13H8ClN3O4S/c14-11-9-6-10(13(18)19)17(12(9)16-7-15-11)22(20,21)8-4-2-1-3-5-8/h1-7H,(H,18,19)
- InChIKey
- IRHIFBDAGLUAEB-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc2c(Cl)ncnc2n1S(=O)(=O)c3ccccc3
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Suppliers1 total
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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