Basic information
- CAS
612-37-3- Standard SMILES
Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21- InChIKey
YHNNPKUFPWLTOP-UHFFFAOYSA-N- Molecular formula
- C6H6N4O3
- Average molar mass
- 182.14 g/mol
- Monoisotopic mass
- 182.04399007
Overview
7-Methyluric acid is an oxopurine.
Names & identifiers
- Preferred name
- 7-Methyluric acid
- IUPAC
- 7-methyl-3,9-dihydropurine-2,6,8-trione
- English name
- 7-Methyluric acid
- Molecular formula
- C6H6N4O3
- Molecular weight
- 182.14
Names & synonyms
7-Methyluric acid612-37-3N7-Methyluric Acid7,9-Dihydro-7-methyl-1H-purine-2,6,8(3H)-trione1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-7-methyl-EINECS 210-307-30040741VCNURIC ACID, 7-METHYL-7-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trioneDTXSID40210106RefChem:546892DTXCID00132597
Show more names
7,9-Dihydro-7-Methyl-13C,2H3]-7-Methyluric acid7-Methyl-8-hydroxyxanthine7-Methyl-2,6,8-trihydroxypurine7-Methyluric acid, Theobromine metabolite7-Methyl-7H-purine-2,6,8(1H,3H,9H)-trione
210-307-37-methyl-3,9-dihydropurine-2,6,8-trione7-Methyl-1H-purine-2,6,8(3H,7H,9H)-trioneMFCD000427727-methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione7-methylurateUNII-0040741VCN7-methyl uric acid
Database identifiers
- CAS
612-37-3- PubChem CID
- 69160
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 90.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 359
Experimental & physicochemical properties
LogP-1.18
Physical DescriptionSolid
Collision Cross Section129.35 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 300 °C · >300 °C(lit.)
- Boiling point
- 315.51 °C · 315.51°C (rough estimate)
- Density
- 1.706 · 1.7060
- refractive index
- 1.65 · 1.6500 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly, Heated)
- form
- Solid
- pka
- 5.85 · 5.85±0.70(Predicted)
- color
- White to Off-White
- FDA UNII
- 40741 VCN · 0040741VCN
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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 CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H320
- Precautionary statements
- P264-P305+P351+P338-P337+P313-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Pharmacology
Metabolite PathwaysCaffeine Metabolism
Applications
UsesA metabolite of Theobromine.
Suppliers21 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
AdooQ BioScience, LLC+1 (866) 930-6790 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海一飞生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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