Basic information
- CAS
5614-56-2- Standard SMILES
Cn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2C- InChIKey
YCTSCXLOPJCPDH-UHFFFAOYSA-N- Molecular formula
- C9H10N4O4
- Average molar mass
- 238.2 g/mol
- Monoisotopic mass
- 238.0702048
Names & identifiers
- Preferred name
- 3,7-Dimethylxanthine-1-methanecarboxylic acid
- IUPAC
- 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid
- English name
- 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid
- Molecular formula
- C9H10N4O4
- Molecular weight
- 238.2001
Names & synonyms
3,7-Dimethylxanthine-1-methanecarboxylic acid1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-RefChem:772765614-56-21-Theobromineacetic acid2-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid2,3,6,7-Tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid6XL1I8J8NTCHEMBL67109UNII-6XL1I8J8NT
Show more names
caffeinic acidEINECS 227-034-0SCHEMBL356160DTXSID50204672YCTSCXLOPJCPDH-UHFFFAOYSA-N3,6-dihydro-3,7-dimethyl-2,6-dioxo-1(2H)-purineacetic acidFAA61456BDBM50113250
Database identifiers
- CAS
5614-56-2- PubChem CID
- 22375
- DTXSID
DTXSID50204672- ChEMBL
CHEMBL67109- UNII
- 6XL1I8J8NT
- EC Number
- 227-034-0
- Nikkaji
- J8.028D
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 95.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 385
Physicochemical properties
- Melting point
- 260 °C · 260 °C
- Boiling point
- 562.9 · 562.9±56.0 °C(Predicted)
- Density
- 1 · 1+-.0.1 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 3.61 · 3.61±0.10(Predicted)
- color
- White to Off-White
- FDA UNII
- 6 XL1I8J8NT · 6XL1I8J8NT
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302-H335-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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
- H319-H302-H335-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers1 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
1 records
Compound notes
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