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3916-18-5

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Basic Information
CAS No.: 3916-18-5
Name: (2RS,3RS)-2-AMINO-3-(3,4-DIHYDROXY-PHENYL)-3-HYDROXY-PROPIONIC ACID
Molecular Structure:
Molecular Structure of 3916-18-5 ((2RS,3RS)-2-AMINO-3-(3,4-DIHYDROXY-PHENYL)-3-HYDROXY-PROPIONIC ACID)
Formula: C9H11NO5
Molecular Weight: 213.19
Synonyms: DL-Tyrosine,b,3-dihydroxy-, threo-;Serine,3-(3,4-dihydroxyphenyl)-, DL-threo- (8CI);DL-threo-3,4-Dihydroxyphenylserine;DL-threo-DOPS;DL-threo-Dihydroxyphenylserine;threo-2-Amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropionic acid;
EINECS: 223-480-5
Density: 1.608 g/cm3
Melting Point: >200oC
Boiling Point: 549.8 °C at 760 mmHg
Flash Point: 286.3 °C
PSA: 124.01000
LogP: 0.24340
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Specification

The CAS registry number of D-Tyrosine, b,3-dihydroxy-, (bS)-rel- is 3916-18-5. This chemical is also named as (βR)-β,3-Dihydroxy-L-tyrosine. Its EINECS registry number is 223-480-5. In addition, its molecular formula is C9H11NO5 and molecular weight is 213.19. Its IUPAC name is called (2R,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate. This chemical's classification codes are Drug; Therapeutic agent.

Physical properties about D-Tyrosine, b,3-dihydroxy-, (bS)-rel- are: (1)ACD/LogP: -0.95; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.45; (4)ACD/LogD (pH 7.4): -3.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.692; (13)Molar Refractivity: 50.79 cm3; (14)Molar Volume: 132.5 cm3; (15)Surface Tension: 98.2 dyne/cm; (16)Density: 1.608 g/cm3; (17)Flash Point: 286.3 °C; (18)Enthalpy of Vaporization: 87.31 kJ/mol; (19)Boiling Point: 549.8 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](N)[C@H](O)c1cc(O)c(O)cc1
(2)InChI: InChI=1/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+/m0/s1
(3)InChIKey: QXWYKJLNLSIPIN-JGVFFNPUBP

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 10gm/kg (10000mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #81-104815,
mouse LD50 oral > 10gm/kg (10000mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #81-104815,