5-Methylisocytosine

HCID 85221

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Basic information

CAS: 15981-91-6
Standard SMILES: Cc1cnc(N)[nH]c1=O
InChIKey: YKUFMYSNUQLIQS-UHFFFAOYSA-N
Molecular formula: C5H7N3O
Average molar mass: 125.13 g/mol
Monoisotopic mass: 125.05891186

Names & identifiers

Preferred name: 5-Methylisocytosine
IUPAC: 2-amino-5-methyl-1H-pyrimidin-6-one
English name: 4(1H)-Pyrimidinone, 2-amino-5-methyl- (7CI,8CI,9CI)
Molecular formula: C5H7N3O
Molecular weight: 125.13

Names & synonyms

5-Methylisocytosine2-Amino-5-methylpyrimidin-4-ol4(1H)-Pyrimidinone, 2-amino-5-methyl-9OC5QA5FKI4(3H)-Pyrimidinone, 2-amino-5-methyl-UNII-9OC5QA5FKINSC 60208NSC-602082-Amino-5-methyl-4(1h)-pyrimidinone2-Amino-5-methyl-4(3H)-pyrimidinoneDTXSID601667322-Amino-5-methyl-4-oxo-3,4-dihydropyrimidine

Show more names

2-amino-5-methyl-4-pyrimidinol2-amino-5-methylpyrimidin-4(1H)-one2-AMINO-5-METHYL-1H-PYRIMIDIN-6-ONE2-Amino-5-methyl-1H-pyrimidin-4-one2-amino-5-methyl-3,4-dihydropyrimidin-4-one

RefChem:103202DTXCID50892234(1H)-Pyrimidinone, 2-amino-5-methyl-(8CI)4(1H)-Pyrimidinone, 2-amino-5-methyl-(8CI)(9CI)863-203-0YKUFMYSNUQLIQS-UHFFFAOYSA-N15981-91-62-amino-5-methylpyrimidin-4(3h)-one

Database identifiers

CAS: 15981-91-6
PubChem CID: 85221
DTXSID: DTXSID60166732
UNII: 9OC5QA5FKI
EC Number: 863-203-0
Nikkaji: J82.471B

Properties

Computed structural properties

XLogP: -0.9
Topological polar surface area: 67.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 204

Physicochemical properties

Melting point: 277 · 277-279 °C
Density: 1.44 · 1.44±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
solubility: DMSO (Slightly), Water (Slightly)
pka: 9.74 · 9.74±0.50(Predicted)
form: Solid
color: White to Off-White
InChI: 1S/C5H7N3O/c1-3-2-7-5(6)8-4(3)9/h2H,1H3,(H3,6,7,8,9)
InChIKey: YKUFMYSNUQLIQS-UHFFFAOYSA-N
SMILES: NC(N=C1)=NC(O)=C1C
FDA UNII: 9 OC5QA5FKI · 9OC5QA5FKI
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 280 · P280-P305+P351+P338
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
WGK Germany: 1 · WGK 1
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.