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| CAS No.: | 173731-96-9 |
|---|---|
| Name: | Benzoic acid, 4-[(aminoiminomethyl)amino]-2-methoxy- (9CI) |
| Molecular Structure: | |
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| Formula: | C9H11N3O3 |
| Molecular Weight: | 209.20194 |
| Synonyms: | Benzoic acid, 4-[(aminoiminomethyl)amino]-2-methoxy- (9CI);4-[(Aminoiminomethyl)amino]-2-methoxybenzoic acid;4-Guanidino-2-methoxybenzoic acid;4-carbaMiMidaMido-2-Methoxybenzoic acid |
| Density: | 1.41g/cm3 |
| Melting Point: | 195-196 °C |
| Boiling Point: | 380.2 °C at 760 mmHg |
| Flash Point: | 183.7 °C |
| PSA: | 108.43000 |
| LogP: | 1.57180 |
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Specification
The Benzoic acid,4-[(aminoiminomethyl)amino]-2-methoxy-, with CAS registry number 173731-96-9, belongs to the following product category: Amino acid. It has the systematic name of 4-carbamimidamido-2-methoxybenzoic acid. And the chemical formula of this chemical is C9H11N3O3.
Physical properties of Benzoic acid,4-[(aminoiminomethyl)amino]-2-methoxy-: (1)ACD/LogP: 0.33; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 5; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 108.43 Å2; (11)Index of Refraction: 1.612; (12)Molar Refractivity: 51.26 cm3; (13)Molar Volume: 147.4 cm3; (14)Polarizability: 20.32×10-24cm3; (15)Surface Tension: 56.4 dyne/cm; (16)Density: 1.41 g/cm3; (17)Flash Point: 183.7 °C; (18)Enthalpy of Vaporization: 66.27 kJ/mol; (19)Boiling Point: 380.2 °C at 760 mmHg; (20)Vapour Pressure: 1.86E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(ccc1C(O)=O)NC(N)=N
(2)InChI: InChI=1/C9H11N3O3/c1-15-7-4-5(12-9(10)11)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)(H4,10,11,12)
(3)InChIKey: GYYCWERYJWNAKZ-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C9H11N3O3/c1-15-7-4-5(12-9(10)11)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)(H4,10,11,12)
(5)Std. InChIKey: GYYCWERYJWNAKZ-UHFFFAOYSA-N