Methyl 3,4-Diamino-2-methoxybenzoate - CAS 538372-37-1

Name: Methyl 3,4-Diamino-2-methoxybenzoate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB059780
Product Name:	Methyl 3,4-Diamino-2-methoxybenzoate
CAS:	538372-37-1
Synonyms:	3,4-Diamino-2-methoxybenzoic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl 3,4-diamino-2-methoxybenzoate
Description:	Methyl 3,4-Diamino-2-methoxybenzoate is a widely used reactant in the synthesis of DNA-binding oligomers.
Molecular Weight:	196.2
Molecular Formula:	C9H12N2O3
Canonical SMILES:	COC1=C(C=CC(=C1N)N)C(=O)OC
InChI:	InChI=1S/C9H12N2O3/c1-13-8-5(9(12)14-2)3-4-6(10)7(8)11/h3-4H,10-11H2,1-2H3
InChI Key:	RWEQERJJDQFUDV-UHFFFAOYSA-N
Solubility:	DCM, Deuterated Chloroform, Methanol
Appearance:	Pale Brown Solid
References:	Viger, A., Dervan, P.B. Bioorg. Med. Chem., 14, 8539 (2006); Doss, R.M., et. al. J. Am. Chem. Soc., 128, 9074 (2006); Marques, M. A., et. al. J. Am. Chem. Soc., 126, 10339 (2004).

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

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Complexity:	210
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.08479225
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	196.08479225
Rotatable Bond Count:	3
Topological Polar Surface Area:	87.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4