Basic information
- CAS
60458-95-9- Standard SMILES
COC(=O)C=C(Nc1c[nH]c(=O)[nH]c1=O)C(=O)OC- InChIKey
VAOSHIBRYOHCAY-UHFFFAOYSA-N- Molecular formula
- C10H11N3O6
- Average molar mass
- 269.21 g/mol
- Monoisotopic mass
- 269.06478507
Names & identifiers
- Preferred name
- 2,4-Dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylamino)-fumaric acid dimethyl ester
- IUPAC
- dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate
- English name
- (2,4-Dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylamino)-fumaric acid dimethyl ester
- Molecular formula
- C10H11N3O6
- Molecular weight
- 269.21
Names & synonyms
2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylamino)-fumaric acid dimethyl esterRefChem:443848696-496-760458-95-9dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioateMFCD22580727Dimethyl 2-((2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)amino)fumarateDTXSID70744343AKOS015996850SB57931SS-4408Dimethyl 2-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)amino]but-2-enedioate
Show more names
(2,4-Dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylamino)-fumaric acid dimethyl ester(2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylamino)-but-2-enoic acid dimethyl ester1,4-Dimethyl (2e)-2-[(2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)Amino]But-2-Enedioate2-Butenedioic acid, 2-[(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)amino]-, 1,4-dimethyl ester
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 493
Physicochemical properties
- Melting point
- 222 · 222-223 °C (decomp)
- Density
- 1.452 · 1.452±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.168 · 8.168±0.10(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312-H302-H332
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501
- HS Code
- 2933998090 · 2933998090
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H312-H302-H332
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Suppliers1 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
1 records
Compound notes
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