2-Amino-6-methylpyrimidin-4-one

2-AMINO-4-HYDROXY-6-METHYLPYRIMIDINE · 6-METHYLISOCYTOSINE · 2-Amino-6-methylpyrimidin-4(1H)-one · 2-AMINO-6-METHYLPYRIMIDIN-4-OL · 1n-22636 · 6-aMino-2-MethylpyriMidin-4-ol · 2-Amino-4-hydroxy-4-methylpyrimidine · AHLP

https://huagongshe.com/en/chemical/135402055

2-Amino-6-methylpyrimidin-4-one molecular structure

Identifiers & Physical Properties

CAS No.	3977-29-5
Molecular formula	C5H7N3O
Average molar mass	125.13 g/mol
Monoisotopic mass	125.05891186 g/mol
SMILES	Cc1cc(=O)[nH]c(N)n1
InChIKey	KWXIPEYKZKIAKR-UHFFFAOYSA-N
PubChem CID	135402055
ChEMBL	CHEMBL391757
ChEBI	CHEBI:499903
EC No.	223-612-1
DTXSID	DTXSID90192847

Chemical & Physical Properties

XLogP	-0.9
Topological polar surface area	67.5
Hydrogen bond donors	2
Hydrogen bond acceptors	2
Rotatable bonds	0
Heavy atoms	9
Formal charge	0
Complexity	204
Melting point	>300 °C (lit.)
Boiling point	232.57°C (rough estimate)
Density	1.2602 (rough estimate)
Refractive index	1.6190 (estimate)
Storage conditions	Keep in dark place,Inert atmosphere,Room temperature
Solubility	Aqueous Base (Sparingly), DMSO (Slightly)
Physical state	Powder
pKa (acidity coefficient)	10.03±0.50(Predicted)
Color	White to cream
BRN	3531
InChI	InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)
InChIKey	KWXIPEYKZKIAKR-UHFFFAOYSA-N
SMILES	C1(N)=NC(C)=CC(=O)N1
CAS DataBase Reference	3977-29-5(CAS DataBase Reference)
EWG's Food Scores	1
FDA UNII	K7ZA6H32G8
NIST Chemistry Reference	Pyrimidine, 2-amino-4-hydroxy-6-methyl- (keto form)(3977-29-5)
UNSPSC Code	12352100
NACRES	NA.22
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H315-H319
GHS precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Personal protective equipment (PPE)	Eyeshields, Gloves, type N95 (US)
Hazard symbols	Xi
Risk statements (R)	36/37/38
Safety statements (S)	24/25-36/37/39-26-22
Water hazard class (WGK)	3
RTECS number	UW7362250
Hazard class	IRRITANT
Customs code	29335990
Storage class	11 - Combustible Solids

Safety & Regulations

GHS classification	This chemical does not meet GHS hazard criteria for 57.1% (4 of 7) of all reports.WarningH315 (42.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (42.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (28.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 4 of 7 reports by companies.There are 3 notifications provided by 3 of 7 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Skin Irrit. 2 (42.9%)Eye Irrit. 2A (42.9%)STOT SE 3 (28.6%)
Personal protective equipment (PPE)	Eyeshields, Gloves, type N95 (US)
Water hazard class (WGK)	3
RTECS number	UW7362250
Customs code	29335990
Risk statements (R)	36/37/38
Signal word	Warning
GHS pictogram	GHS07
Hazard symbols	Xi
Safety statements (S)	24/25-36/37/39-26-22
Hazard class	IRRITANT
Storage class	11 - Combustible Solids
GHS hazard statements	H315-H319
GHS precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313