Ethyl 3-Amino-4-(methylamino)benzoate - CAS 66315-23-9

Catalog:	BB032984
Product Name:	Ethyl 3-Amino-4-(methylamino)benzoate
CAS:	66315-23-9
Synonyms:	3-amino-4-(methylamino)benzoic acid ethyl ester; ethyl 3-amino-4-(methylamino)benzoate

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Computed Properties

IUPAC Name:	ethyl 3-amino-4-(methylamino)benzoate
Description:	Ethyl 3-Amino-4-(methylamino)benzoate (CAS# 66315-23-9) is a useful research chemical.
Molecular Weight:	194.23
Molecular Formula:	C10H14N2O2
Canonical SMILES:	CCOC(=O)C1=CC(=C(C=C1)NC)N
InChI:	InChI=1S/C10H14N2O2/c1-3-14-10(13)7-4-5-9(12-2)8(11)6-7/h4-6,12H,3,11H2,1-2H3
InChI Key:	ZPJHHBPBCFRECW-UHFFFAOYSA-N
Boiling Point:	357.396 °C at 760 mmHg
Density:	1.173 g/cm³
Appearance:	Solid
MDL:	MFCD04110945
LogP:	2.14140

Publication Number	Title	Priority Date
CN-110981858-A	Preparation method of anticoagulant drug dabigatran etexilate and analogue thereof	20191216
US-10766888-B1	HMOX1 inducers	20190412
WO-2020210339-A1	Hmox1 inducers	20190412
TW-202104211-A	Hmox1 inducers	20190412
US-2016297748-A1	Compounds, compositions, and methods for modulating ferroptosis and treating excitotoxic disorders	20131202

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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:	197
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.105527694
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	194.105527694
Rotatable Bond Count:	4
Topological Polar Surface Area:	64.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4