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CAS No.: | 72500-37-9 |
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Name: | (carbamoylamino)(4-hydroxyphenyl)acetic acid |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C9H10N2O4 |
Molecular Weight: | 210.189 |
Synonyms: | (±)-N-Carbamoyl-2-(p-hydroxyphenyl)glycine;α-((Aminocarbonyl)amino)-4-hydroxybenzeneacetic acid; |
Density: | 1.478 g/cm3 |
Boiling Point: | 461.806 °C at 760 mmHg |
Flash Point: | 233.092 °C |
PSA: | 113.64000 |
LogP: | 1.09090 |
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The N-Carbamoyl-p-hydroxy-DL-phenylglycine, with the CAS registry number 72500-37-9, is also known as α-((Aminocarbonyl)amino)-4-hydroxybenzeneacetic acid. This chemical's molecular formula is C9H10N2O4 and molecular weight is 210.19. What's more, its systematic name is (Carbamoylamino)(4-hydroxyphenyl)acetic acid. Its classification code is Drug / Therapeutic Agent.
Physical properties of N-Carbamoyl-p-hydroxy-DL-phenylglycine are: (1)ACD/LogP: -0.154; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.56; (4)ACD/LogD (pH 7.4): -3.80; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 112.65 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 51.044 cm3; (15)Molar Volume: 142.174 cm3; (16)Polarizability: 20.235×10-24cm3; (17)Surface Tension: 77.0 dyne/cm; (18)Density: 1.478 g/cm3; (19)Flash Point: 233.092 °C; (20)Enthalpy of Vaporization: 76.15 kJ/mol; (21)Boiling Point: 461.806 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(NC(=O)N)c1ccc(O)cc1
(2)Std. InChI: InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)
(3)Std. InChIKey: GSHIDXLOTQDUAV-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | > 1gm/kg (1000mg/kg) | Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 24(4), Pg. 32, 1990. |