Alvimopan dihydrate supplier | CasNO.170098-38-1

Name
2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperi dyl]propanoyl]amino]acetic acid dihydrate
EINECS
CAS No. 170098-38-1
Density 1.166g/cm3
Solubility
Melting Point 210-213oC
Formula C₂₅H₃₂N₂O₄^.2H₂O
Boiling Point 684.1 °C at 760 mmHg
Molecular Weight 460.57
Flash Point 367.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Glycine,N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-,dihydrate (9CI);Glycine,N-[2-[[4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-,dihydrate, [3R-[1(S*),3a,4a]]-;ADL 8-2698 dihydrate;LY 246736 dihydrate;Alvimopan;N-{(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl}glycine dihydrate;(((2S)-2-(((3R,4R)-4-(3-Hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)methyl)-3-phenylpropanoyl)amino)acetic acid dihydrate;
PSA 108.33000
LogP 3.25160

Alvimopan dihydrate Specification

The Glycine,N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-,hydrate (1:2), with the CAS registry number 170098-38-1, has the systematic name of N-{(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl}glycine dihydrate. And the molecular formula of the chemical is C₂₅H₃₂N₂O₄^.2H₂O.

The characteristics of Glycine,N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-,hydrate (1:2) are as followings: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.14; (8)ACD/KOC (pH 7.4): 4.91; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 59.08 Å²; (13)Flash Point: 367.5 °C; (14)Enthalpy of Vaporization: 105.39 kJ/mol; (15)Boiling Point: 684.1 °C at 760 mmHg; (16)Vapour Pressure: 1.18E-19 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CNC(=O)[C@@H](Cc1ccccc1)CN3CC[C@@](c2cccc(O)c2)([C@H](C3)C)C.O.O
(2)InChI: InChI=1/C25H32N2O4.2H2O/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19;;/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30);2*1H2/t18-,20-,25+;;/m0../s1
(3)InChIKey: USPVLEIQIUNQGE-DBFLIVQGBB

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD	oral	> 500mg/kg (500mg/kg)	Drugs of the Future. Vol. 19, Pg. 1078, 1994.
rat	LD	intravenous	> 20mg/kg (20mg/kg)	Drugs of the Future. Vol. 19, Pg. 1078, 1994.
rat	LD	oral	> 500mg/kg (500mg/kg)	Drugs of the Future. Vol. 19, Pg. 1078, 1994.

Product Name

2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperi dyl]propanoyl]amino]acetic acid dihydrate

Alvimopan dihydrate Specification

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