CAS 770-31-0 4-Amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde (HCID 295769)

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Basic information

CAS: 770-31-0
Standard SMILES: CSc1ncc(C=O)c(N)n1
InChIKey: FGONQMFYFJRAIG-UHFFFAOYSA-N
Molecular formula: C6H7N3OS
Average molar mass: 169.21 g/mol
Monoisotopic mass: 169.03098284

Names & identifiers

Preferred name: 4-Amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
IUPAC: 4-amino-2-methylsulfanylpyrimidine-5-carbaldehyde
English name: 4-Amino-2-(methylthio)pyrimidine-5-carbaldehyde
Molecular formula: C6H7N3OS
Molecular weight: 169.2

Names & synonyms

4-amino-2-(methylsulfanyl)pyrimidine-5-carbaldehydeRefChem:517592983-855-0770-31-04-amino-2-(methylthio)pyrimidine-5-carbaldehyde4-AMINO-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXALDEHYDE4-AMINO-2-(METHYLTHIO)-5-PYRIMIDINECARBOXALDEHYDE4-amino-2-methylsulfanylpyrimidine-5-carbaldehydeMFCD086694385-PYRIMIDINECARBOXALDEHYDE, 4-AMINO-2-(METHYLTHIO)-4-amino-2-methylsulfanyl-pyrimidine-5-carbaldehyde4-amino-2-methylsulfanyl-pyrimidine-5-carboxaldehyde

Show more names

Benzene,1-ethenyl-8-nitro-2-METHYLTHIO 4-AMINO 5-FORMYL PYRIMIDINE4-AMINO-2-METHYLTHIO-PYRIMIDINE-5-CARBALDEHYDE4-aMino-2-Methanesulfanyl-pyriMidine-5-carboxaldehyde4-Amino-2-(methylthio)pyrimidine-5-carbaldehyde ISO 9001：2015 REACH

NSC165376SCHEMBL1168107DTXSID00304313FGONQMFYFJRAIG-UHFFFAOYSA-NAKOS005266485CS-W003536EBC-465051NSC-165376

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 94.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 144

Physicochemical properties

Melting point: 183 · 183-184 °C
Boiling point: 379.7 · 379.7±27.0 °C(Predicted)
Density: 1.37 · 1.37
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 2.5 · 2.50±0.10(Predicted)
form: solid
color: White
InChI: InChI=1S/C6H7N3OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3,(H2,7,8,9)
InChIKey: FGONQMFYFJRAIG-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(C=O)C(N)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302+H312+H332-H315
Precautionary statements: 280 · P280-P301+P312-P362+P364
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

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

hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H335-H302+H312+H332-H315
Precautionary statements: P280-P301+P312-P362+P364

Chemistry & industry

Applications

Uses4-Amino-2-(methylthio)pyrimidine-5-carbaldehyde can be used for the preparation of pyridopyrimidines and naphthyridines as inhibitors of Akt kinase for the treatment of cancer.