CAS 1025716-99-7

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Also known as: 1025716-99-7, Schembl533661, Akos015890561, C14024, Methyl 3-guanidino-4-methylbenzoate mononitrate, 3-(aminoiminomethylamino)-4-methylbenzoic acid methyl ester nitrate

Molecular Formula

C₁₀H₁₄N₄O₅

Molecular Weight

270.24 g/mol

InChI Key

SFHRCNFZNRMPOT-UHFFFAOYSA-N

1 2D Structure

CAS 1025716-99-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-(diaminomethylideneamino)-4-methylbenzoate;nitric acid

2.1.2 InChI

InChI=1S/C10H13N3O2.HNO3/c1-6-3-4-7(9(14)15-2)5-8(6)13-10(11)12;2-1(3)4/h3-5H,1-2H3,(H4,11,12,13);(H,2,3,4)

2.1.3 InChI Key

SFHRCNFZNRMPOT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C(=O)OC)N=C(N)N.[N+](=O)(O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1025716-99-7

2. Schembl533661

3. Akos015890561

4. C14024

5. Methyl 3-guanidino-4-methylbenzoate Mononitrate

6. 3-(aminoiminomethylamino)-4-methylbenzoic Acid Methyl Ester Nitrate

2.3 Create Date

2010-09-07

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄N₄O₅
Molecular Weight	270.24 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	270.09641956 g/mol
Monoisotopic Mass	270.09641956 g/mol
Topological Polar Surface Area	157 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	286
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2