2-Amino-4-chloro-1,3,5-triazine - CAS 7709-13-9

Catalog:	BB035797
Product Name:	2-Amino-4-chloro-1,3,5-triazine
CAS:	7709-13-9
Synonyms:	4-chloro-1,3,5-triazin-2-amine; 4-chloro-1,3,5-triazin-2-amine

Technical Data

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Computed Properties

IUPAC Name:	4-chloro-1,3,5-triazin-2-amine
Description:	A metabolite of atrazine.
Molecular Weight:	130.54
Molecular Formula:	C3H3ClN4
Canonical SMILES:	C1=NC(=NC(=N1)Cl)N
InChI:	InChI=1S/C3H3ClN4/c4-2-6-1-7-3(5)8-2/h1H,(H2,5,6,7,8)
InChI Key:	ULVNIJSKNRGBHX-UHFFFAOYSA-N
Boiling Point:	383.3 °C at 760 mmHg
Density:	1.566 g/cm³
LogP:	0.03730

Publication Number	Title	Priority Date
WO-2020223715-A1	Substituted (piperidin-1-yl)aryl analogues for modulating avilactivity	20190502
CN-110325529-A	The piperazine class of weeding	20170314
CA-3034705-A1	Inhibitors of cellular metabolic processes	20160831
CN-109890822-A	The inhibitor of cellular process	20160831
JP-2019529529-A	Inhibitors of cellular metabolic processes	20160831

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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, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	77.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	130.0046238
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	130.0046238
Rotatable Bond Count:	0
Topological Polar Surface Area:	64.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6