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CAS No.: | 27780-30-9 |
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Name: | 2-Oxazolamine,4,5-dihydro-4-methyl-5-phenyl-, (4S,5S)- |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H12N2O |
Molecular Weight: | 176.218 |
Synonyms: | 2-Oxazolamine,4,5-dihydro-4-methyl-5-phenyl-, (4S-trans)-;2-Oxazoline,2-amino-4-methyl-5-phenyl-, trans-(+)- (8CI);(+)-trans-2-Amino-4-methyl-5-phenyl-2-oxazoline;(4S,5S)-4-Methylaminorex; |
Density: | 1.22 g/cm3 |
Boiling Point: | 295.6 °C at 760 mmHg |
Flash Point: | 132.6 °C |
PSA: | 47.61000 |
LogP: | 1.59700 |
The CAS register number of 2-Oxazolamine,4,5-dihydro-4-methyl-5-phenyl-, (4S,5S)- is 27780-30-9. It also can be called as (4S,5S)-4-Methylaminorex and the systematic name about this chemical is (4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-amine. The molecular formula about this chemical is C10H12N2O and the molecular weight is 176.21808.
Physical properties about 2-Oxazolamine,4,5-dihydro-4-methyl-5-phenyl-, (4S,5S)- are: (1)ACD/LogP: 1.62; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1.07; (6)#H bond acceptors: 3; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 24.83 Å2; (10)Index of Refraction: 1.608; (11)Molar Refractivity: 49.7 cm3; (12)Molar Volume: 143.5 cm3; (13)Polarizability: 19.7x10-24cm3; (14)Surface Tension: 43.8 dyne/cm; (15)Density: 1.22 g/cm3; (16)Flash Point: 132.6 °C; (17)Enthalpy of Vaporization: 53.54 kJ/mol; (18)Boiling Point: 295.6 °C at 760 mmHg; (19)Vapour Pressure: 0.00151 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: N\2=C(\O[C@@H](c1ccccc1)[C@@H]/2C)N
(2)InChI: InChI=1/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)/t7-,9+/m0/s1
(3)InChIKey: LJQBMYDFWFGESC-IONNQARKBT
(4)Std. InChI: InChI=1S/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)/t7-,9+/m0/s1
(5)Std. InChIKey: LJQBMYDFWFGESC-IONNQARKSA-N
The toxicity data are as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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mouse | LD50 | intravenous | 38mg/kg (38mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BEHAVIORAL: EXCITEMENT VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 15, Pg. 111, 1980. |
mouse | LD50 | oral | 63mg/kg (63mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BEHAVIORAL: EXCITEMENT VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 15, Pg. 111, 1980. |