Basic information
- CAS
2879-16-5- Standard SMILES
Cn1c(=O)c2[nH]c(CO)nc2n(C)c1=O- InChIKey
GHYKZCOUOKEWNN-UHFFFAOYSA-N- Molecular formula
- C8H10N4O3
- Average molar mass
- 210.19 g/mol
- Monoisotopic mass
- 210.07529018
Names & identifiers
- Preferred name
- 8-(Hydroxymethyl)theophylline
- IUPAC
- 8-(hydroxymethyl)-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 3,7-Dihydro-8-(hydroxymethyl)-1,3-dimethyl-1H-purine-2,6-dione
- Molecular formula
- C8H10N4O3
- Molecular weight
- 210.19
Names & synonyms
2879-16-5Theophylline, 8-(hydroxymethyl)-8-(Hydroxymethyl)theophylline8-Oxymethyltheophylline1H-Purine-2,6-dione, 3,7-dihydro-8-(hydroxymethyl)-1,3-dimethyl-NSC 365228-(hydroxymethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneNSC 14362DTXSID00182971RefChem:547498DTXCID40105462Theophylline, 8-(hydroxymethyl)-(8CI)
Show more names
8-(Hydroxymethyl)theophyline3,7-Dihydro-8-(hydroxymethyl)-1,3-dimethyl-1H-purine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-8-(hydroxymethyl)-1,3-dimethyl-(9CI)897-395-28-(hydroxymethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-(hydroxymethyl)-1,3-dimethyl-7H-purine-2,6-dione8-(Hydroxymethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,9-dihydro-8-(hydroxymethyl)-1,3-dimethyl-1H-Purine-2, 3,7-dihydro-8-(hydroxymethyl)-1,3-dimethyl-Oprea1_570776
Database identifiers
- CAS
2879-16-5- PubChem CID
- 76142
- DTXSID
DTXSID00182971
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 89.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Melting point
- 248 °C · 248 °C
- Boiling point
- 531.1 · 531.1±56.0 °C(Predicted)
- Density
- 1.537 · 1.537±0.06 g/cm3(Predicted)
- pka
- 8.01 · 8.01±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers8 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
聿锦（天津）科技有限公司13370351217 kungfu1217@1 · [email protected]
上海凯裕医药科技有限公司17317130613 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
重庆卡兰医药有限公司[email protected]
都创（上海）医药科技股份有限公司021-58099077-8041 18601625411 · [email protected]
Related reactions
2 records
Compound notes
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