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Basic information
- CAS
6466-43-9- Standard SMILES
Cn1c(=O)c2[nH]c(CSCc3ccccc3)nc2n(C)c1=O- InChIKey
FEHAMBYTUPDFJE-UHFFFAOYSA-N- Molecular formula
- C15H16N4O2S
- Average molar mass
- 316.386 g/mol
- Monoisotopic mass
- 316.09939675
Names & identifiers
- Preferred name
- NSC95910
- IUPAC
- 8-[(Benzylsulfanyl)methyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
- English name
- Theophylline, 8-[(benzylthio)methyl]
- Molecular formula
- C15H16N4O2S
- Molecular weight
- 316.38
Names & synonyms
TPBM8-[(Benzylthio)methyl]theophyllineTheophylline, 8-[(benzylthio)methyl]8-Benzylsulfanylmethyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-8-[[(phenylmethyl)thio]methyl]-
Database identifiers
- CAS
6466-43-9- PubChem CID
- 262425
- DTXSID
DTXSID40294345- ChEMBL
CHEMBL1329166- Nikkaji
- J2.591.283G
Properties
Physicochemical properties
- Melting point
- 210 · 210-212 °C
- Boiling point
- 569.6 · 569.6±60.0 °C(Predicted)
- Density
- 1.373 · 1.373±0.06 g/cm3(Predicted)
- solubility
- 5 mg/mL · DMSO: >5mg/mL
- form
- solid
- pka
- 8.2 · 8.20±0.70(Predicted)
- color
- white to off-white
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Applications
UsesTPBM is a potent inhibitor of estrogen receptor α.
Suppliers14 total
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
沈阳中申泽康生物医学技术研究有限公司024-88590548 18698872706 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
Aladdin Scientific[email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+8613382787392 · [email protected]
淄博航宇生物科技发展有限公司13053322091 13053322091 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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