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| CAS No.: | 14663-46-8 |
|---|---|
| Name: | 3-AMINO-4(3H)-QUINAZOLINONE 97 |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C8H7N3O |
| Molecular Weight: | 161.163 |
| Synonyms: | 2-Amino-2H-quinazolin-1-one;3-Amino-3,4-dihydroquinazolin-4-one;3-Amino-4(3H)-quinazolinone;3-Amino-4-quinazolone;NSC 113673;NSC 59161; |
| Density: | 1.41g/cm3 |
| Melting Point: |
209-213°C(lit.) |
| Boiling Point: | 348.9 °C at 760 mmHg |
| Flash Point: | 164.8°C |
| Hazard Symbols: |
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| Risk Codes: | R36/38 |
| Safety: | S26;S36/37 |
| PSA: | 60.91000 |
| LogP: | 0.69150 |
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- Total:13 Page 1 of 1 1
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Specification
The 3-Amino-4(3H)-quinazolinone with the cas number 14663-46-8, is also called 5-24-03-00046 (Beilstein Handbook Reference). The systematic name is 4(3H)-Quinazolinone, 3-amino-. Its molecular formula is C8H7N3O. The classification code of it is Drug / Therapeutic Agent.
The properties of the chemical are: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.07; (4)ACD/LogD (pH 7.4): 0.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.04; (8)ACD/KOC (pH 7.4): 26.04; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.91Å2; (13)Index of Refraction: 1.702; (14)Molar Refractivity: 44.08 cm3; (15)Molar Volume: 113.8 cm3; (16)Polarizability: 17.47×10-24cm3; (17)Surface Tension: 62.7 dyne/cm; (18)Enthalpy of Vaporization: 59.34 kJ/mol; (19)Vapour Pressure: 4.87×10-5 mmHg at 25°C.
Preparation: This chemical can be prepared by anthranilic acid hydrazide and formic acid.
This reaction needs heating. The reaction time is 8.0 hours. The yield is 87 %.
Uses: This chemical can react with acetic acid anhydride, to product 3-acetylamino-3H-quinazolin-4-one.
The reaction time is 24 hours. The yield is 65 %.
When you are using this chemical, please be cautious about it as the following: (1)Irritating to eyes and skin; (2)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (3)Wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c2c(\N=C/N1N)cccc2
(2)InChI: InChI=1/C8H7N3O/c9-11-5-10-7-4-2-1-3-6(7)8(11)12/h1-5H,9H2
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | 300mg/kg (300mg/kg) | Chimica Therapeutica. Vol. 2, Pg. 202, 1967. |