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| CAS No.: | 23651-95-8 |
|---|---|
| Name: | DROXIDOPA |
| Molecular Structure: | |
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| Formula: | C9H11NO5 |
| Molecular Weight: | 213.19 |
| Synonyms: | L-Tyrosine,b,3-dihydroxy-, threo-;Serine,3-(3,4-dihydroxyphenyl)-, L-threo- (8CI);(-)-threo-3,4-Dihydroxyphenylserine;(2S,3R)-3-(3,4-Dihydroxyphenyl)-2-amino-3-hydroxypropanoic acid;DOPS;Droxidopa;L-DOPS;L-Threodops;L-threo-3,4-Dihydroxyphenylserine;L-threo-3-(3,4-Dihydroxyphenyl)serine;L-threo-DOPS;L-threo-b-(3,4-Dihydroxyphenyl)serine;SM5688;threo-Dopaserine; |
| Density: | 1.608 g/cm3 |
| Melting Point: | 232-235° (dec); mp 229-232° (dec) (Ohashi) |
| Boiling Point: | 549.8 °C at 760mmHg |
| Flash Point: | 286.3 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 124.01000 |
| LogP: | 0.24340 |
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Specification
The Droxidopa, with the CAS registry number 23651-95-8, is also known as (-)-(2S,3R)-2-Amino-3-hydroxy-3-(3,4-dihydroxyphenyl)propionic acid. This chemical's molecular formula is C9H11NO5 and molecular weight is 213.19. Its IUPAC name is called (2R,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid. This chemical's classification codes are Anti-Dyskinesia Agents; Antiparkinson agents; Central Nervous System Agents; Drug / Therapeutic Agent; Neurogenic hypotension; Reproductive Effect. Droxidopa is a psychoactive drug and synthetic amino acid precursor which acts as a prodrug to the neurotransmitters norepinephrine (noradrenaline) and epinephrine (adrenaline).
Physical properties of Droxidopa: (1)ACD/LogP: -0.95; (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: 6; (9)#Freely Rotating Bonds: 7; (10)Index of Refraction: 1.692; (11)Molar Refractivity: 50.79 cm3; (12)Molar Volume: 132.5 cm3; (13)Surface Tension: 98.2 dyne/cm; (14)Density: 1.608 g/cm3; (15)Flash Point: 286.3 °C; (16)Enthalpy of Vaporization: 87.31 kJ/mol; (17)Boiling Point: 549.8 °C at 760 mmHg; (18)Vapour Pressure: 6.39E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C(C(C(=O)O)N)O)O)O
(2)Isomeric SMILES: C1=CC(=C(C=C1[C@@H]([C@H](C(=O)O)N)O)O)O
(3)InChI: InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m1/s1
(4)InChIKey: QXWYKJLNLSIPIN-SFYZADRCSA-N