Methyl 3,4-diamino-5-chlorobenzoate - CAS 863886-05-9

Catalog:	BB056456
Product Name:	Methyl 3,4-diamino-5-chlorobenzoate
CAS:	863886-05-9
Synonyms:	methyl 3,4-diamino-5-chlorobenzoate; methyl3,4-diamino-5-chlorobenzoate

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Computed Properties

IUPAC Name:	methyl 3,4-diamino-5-chlorobenzoate
Description:	Methyl 3,4-diamino-5-chlorobenzoate
Molecular Weight:	200.62
Molecular Formula:	C8H9ClN2O2
Canonical SMILES:	COC(=O)C1=CC(=C(C(=C1)Cl)N)N
InChI:	InChI=1S/C8H9ClN2O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,10-11H2,1H3
InChI Key:	SSLPIFFJNSMGLT-UHFFFAOYSA-N

Publication Number	Title	Priority Date
CA-3041266-A1	Heterocyclic compound	20161018
EP-3530655-A1	Heterocyclic compound	20161018
US-10676461-B2	Heterocyclic compound	20161018
US-2019263784-A1	Heterocyclic compound	20161018
CN-109843871-B	Heterocyclic compounds	20161018
EP-3530655-B1	Heterocyclic compound	20161018
CA-2983391-A1	Heterocyclic compound	20150420
EP-3287441-A1	Heterocyclic compound	20150420
US-10189785-B2	Heterocyclic compound	20150420
US-10519110-B2	Heterocyclic compound	20150420

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	200.0352552
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	200.0352552
Rotatable Bond Count:	2
Topological Polar Surface Area:	78.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1