6-Chloro-5-nitropyrimidine-2,4(1H,3H)-dione - CAS 6630-30-4

Catalog:	BB032979
Product Name:	6-Chloro-5-nitropyrimidine-2,4(1H,3H)-dione
CAS:	6630-30-4
Synonyms:	6-chloro-5-nitro-1H-pyrimidine-2,4-dione; 6-chloro-5-nitro-1H-pyrimidine-2,4-dione

Technical Data

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Computed Properties

IUPAC Name:	6-chloro-5-nitro-1H-pyrimidine-2,4-dione
Description:	6-Chloro-5-nitropyrimidine-2,4(1H,3H)-dione (CAS# 6630-30-4) is a useful research chemical.
Molecular Weight:	191.53
Molecular Formula:	C4H2ClN3O4
Canonical SMILES:	C1(=C(NC(=O)NC1=O)Cl)[N+](=O)[O-]
InChI:	InChI=1S/C4H2ClN3O4/c5-2-1(8(11)12)3(9)7-4(10)6-2/h(H2,6,7,9,10)
InChI Key:	GPFMSTOIHBOPQA-UHFFFAOYSA-N
Boiling Point:	469.3 °C at 760 mmHg
Density:	1.85 g/cm³
LogP:	0.97260

Publication Number	Title	Priority Date
WO-2019058289-A1	AGONISTS OF CELLS MAIT	20170920
US-10414768-B2	Compounds for treating cystic fibrosis	20141205
US-2017362239-A1	Compounds for treating cystic fibrosis	20141205
AU-2019240599-A1	Therapeutic benefit of suboptimally administered chemical compounds	20130408
EP-2958919-A1	Dihydropteridinones i	20130221

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	304
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	190.9733832
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	190.9733832
Rotatable Bond Count:	0
Topological Polar Surface Area:	104 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1