Remodulin supplier | CasNO.81846-19-7

Name
REMODULIN
EINECS 808-233-7
CAS No. 81846-19-7
Article Data22
CAS DataBase
Density 1.158 g/cm³
Solubility
Melting Point 121-123°
Formula C₂₃H₃₄O₅
Boiling Point 587.1 °C at 760 mmHg
Molecular Weight 390.52
Flash Point 199.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Uniprost;Acetic acid, (((1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-((3S)-3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-, monosodium salt;((1R,2R,3aS,9aS)-2-hydroxy-1-((3S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cylopent(b)naphthalen-5-yl)oxy)acetate;((2,3,3A,4,9,9A-HEXAHYDRO-2-HYDROXY-1-((3S)-3-HYDROXYOCTYL)-1H-BENZ(F)INDEN- 5-Y;Treprostinil sodium;UT-15;Acetic acid, ((2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-(3-hydroxyoctyl)-1H-benz(f)inden-5-yl)oxy)-, (1R-(1alpha(S*),2beta,3aalpha,9aalpha))-;Acetic acid,[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9ahexahydro- 2-hydroxy-1-[(3S)-3-hydroxyoctyl]- 1H-benz[f]inden-5-yl]oxy]-;U 62840;LRX 15;Treprostinil [USAN:INN];Remodulin;289480-64-4;15AU81;
PSA 89.82000
LogP 2.24850

Remodulin Specification

The Uniprost, with the CAS registry number 81846-19-7, has the systematic name of ({(1S,2S,3aR,9aR)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid. And the molecular formula of the chemical is C₂₃H₃₄O₅.

The characteristics of Uniprost are as followings: (1)ACD/LogP: 4.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 6.6; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.91; (8)ACD/KOC (pH 7.4): 1.41; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 108.01 cm³; (15)Molar Volume: 337.1 cm³; (16)Polarizability: 42.81×10^-24cm³; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.158 g/cm³; (19)Flash Point: 199.3 °C; (20)Enthalpy of Vaporization: 92.21 kJ/mol; (21)Boiling Point: 587.1 °C at 760 mmHg; (22)Vapour Pressure: 1.25E-14 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)COc1cccc2c1C[C@@H]3C[C@H](O)[C@H]([C@@H]3C2)CC[C@H](O)CCCCC
(2)InChI: InChI=1/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m1/s1
(3)InChIKey: PAJMKGZZBBTTOY-YRIDSSQKBU

Product Name

REMODULIN

Remodulin Specification

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