4-Amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile

HCID 295757

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Basic information

CAS: 770-30-9
Standard SMILES: CSc1ncc(C#N)c(N)n1
InChIKey: VYDHBDPZNLVELI-UHFFFAOYSA-N
Molecular formula: C6H6N4S
Average molar mass: 166.21 g/mol
Monoisotopic mass: 166.03131719

Names & identifiers

Preferred name: 4-Amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile
IUPAC: 4-amino-2-methylsulfanylpyrimidine-5-carbonitrile
English name: 4-Amino-2-(methylthio)pyrimidine-5-carbonitrile
Molecular formula: C6H6N4S
Molecular weight: 166.2

Names & synonyms

770-30-94-amino-2-(methylsulfanyl)pyrimidine-5-carbonitrileDTXSID70304305RefChem:1070232DTXCID00255437665-023-64-Amino-2-(Methylthio)Pyrimidine-5-CarbonitrileMFCD000232374-amino-2-methylsulfanylpyrimidine-5-carbonitrile4-amino-2-methylsulfanyl-pyrimidine-5-carbonitrile4-Amino-2-methylthio-5-pyrimidinecarbonitrileEN300-250330

Show more names

AKOS B022140AKOS UB-20020AKOS BBS-00005292BUTTPARK 27\08-64ART-CHEM-BB B022140TIMTEC-BB SBB0038892-METHYLTHIO 4-AMINO 5-CYANO PYRIMIDINE5-Pyrimidinecarbonitrile, 4-amino-2-(methylthio)-

4-amino-2-methylthiopyrimidine-5-carbonitrile4-Amino-5-cyano-2-(methylthio)pyrimidineNSC165363Maybridge1_004789SCHEMBL212306SCHEMBL6248337HMS555B15BDBM626120

Database identifiers

CAS: 770-30-9
PubChem CID: 295757
DTXSID: DTXSID70304305
EC Number: 665-023-6
Nikkaji: J2.397.849K

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 101 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 175

Physicochemical properties

Melting point: 240 · 240-242 °C
Boiling point: 400 · 400.0±27.0 °C(Predicted)
Density: 1.39 · 1.39±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: Powder
pka: 1.23 · 1.23±0.10(Predicted)
color: Slightly yellow to cream
Water Solubility: Soluble in water.
CAS DataBase Reference: 770 · 770-30-9(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 36 · 36/37/39-26-22
RIDADR: 3276 · 3276
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29335995 · 29335995

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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.