Ethyl 6-amino-1,2-dihydro-2-thioxo-5-pyrimidinecarboxylate
Basic information
- CAS
774-07-2- Standard SMILES
CCOC(=O)c1cnc(=S)[nH]c1N- InChIKey
DKTWKRWWQKVQQB-UHFFFAOYSA-N- Molecular formula
- C7H9N3O2S
- Average molar mass
- 199.23 g/mol
- Monoisotopic mass
- 199.04154771
Names & identifiers
- Preferred name
- Ethyl 6-amino-1,2-dihydro-2-thioxo-5-pyrimidinecarboxylate
- IUPAC
- ethyl 6-amino-2-sulfanylidene-1H-pyrimidine-5-carboxylate
- English name
- Ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate
- Molecular formula
- C7H9N3O2S
- Molecular weight
- 199.23
Names & synonyms
774-07-2RefChem:1084988Ethyl 6-amino-1,2-dihydro-2-thioxo-5-pyrimidinecarboxylateEthyl 4-amino-2-mercaptopyrimidine-5-carboxylateethyl 6-amino-2-thioxo-1,2-dihydropyrimidine-5-carboxylateethyl 4-amino-2-sulfanylpyrimidine-5-carboxylateethyl 6-amino-2-sulfanylidene-1H-pyrimidine-5-carboxylateMFCD00023227Ethyl 4-amino-2-mercapto-5-pyrimidinecarboxylateethyl 4-amino-2-thioxo-1,2-dihydropyrimidine-5-carboxylateEthyl 4-amino-2-thioxo-1,2-dihydro-pyrimidine-5-carboxylateethyl 6-amino-2-sulfanylidene-1,2-dihydropyrimidine-5-carboxylate
Show more names
AKOS B030592Ethyl 4-AminAKOS BBS-00000673Ethyl 4-amino-2-mercaptopyrimidine-carboxylateethyl4-amino-2-mercapto-5-pyrimidinecarboxylate5,6,7,8-TETRAHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZINE HCL
MFCD00614345ethyl 6-amino-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylateethyl 4-imino-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylateEthyl 4-amino-2-sulfanyl-5-pyrimidinecarboxylateNSC 9308ETHYL 4-AMINO-2-MERCAPROPYRIMIDINE-5-CARBOXYLATENSC93085-Pyrimidinecarboxylic acid, 4-amino-2-mercapto-, ethyl ester
Database identifiers
- CAS
774-07-2- PubChem CID
- 759149
- DTXSID
DTXSID20228108- EC Number
- 676-861-7
- Nikkaji
- J85.908G
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 309
Physicochemical properties
- Melting point
- 261 · 261-263°C
- Boiling point
- 329.7 · 329.7±52.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- DMSO (Slightly)
- form
- Solid
- pka
- 6 · 6.00±0.10(Predicted)
- color
- White
- BRN
- 176363 · 176363
- CAS DataBase Reference
- 774 · 774-07-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
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]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- rtecs
- UV7720000
- hs_code
- 2933599590
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesEthyl 4-Amino-2-mercaptopyrimidine-5-carboxylate (cas# 774-07-2) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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Compound notes
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