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159752-10-0

Basic Information
CAS No.: 159752-10-0
Name: Ibutamoren mesylate
Article Data: 5
Cas Database
Molecular Structure:
Molecular Structure of 159752-10-0 (Ibutamoren mesylate)
Formula: C28H40N4O8S2
Molecular Weight: 624.77
Synonyms: 2-Amino-N-((R)-2-(benzyloxy)-1-((1-(methylsulfonyl)spiro(indoline-3,4'-piperidin)-1'-yl)carbonyl)ethyl)-2-methyl-propionamide monomethanesulfonate;2-Amino-N-((R)-2-(benzyloxy)-1-((1-(methylsulfonyl)spiro(indoline-3,4'-piperidin)-1'-yl)carbonyl)ethyl)-2-methylpropionamide monomethanesulfonate;Crescendo;MK-0677;UNII-R90JB6QJ2B;Propanamide, 2-amino-N-(2-(1,2-dihydro-1-(methylsulfonyl)spiro(3H-indole-3,4'-piperidin)-1'-yl)-2-oxo-1-((phenylmethoxy)methyl)ethyl)-2-methyl-, (R)-, monomethanesulfonate;
EINECS: 1308068-626-2
Density: N/A
Melting Point: N/A
Boiling Point: 868.9 °C at 760 mmHg
Flash Point: 479.3 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 196.66000
LogP: 4.97440
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Specification

The Ibutamoren mesylate with CAS registry number of 159752-10-0 is also known as Propanamide, 2-amino-N-(2-(1,2-dihydro-1-(methylsulfonyl)spiro(3H-indole-3,4'-piperidin)-1'-yl)-2-oxo-1-((phenylmethoxy)methyl)ethyl)-2-methyl-, (R)-, monomethanesulfonate. The IUPAC name is 2-Amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide; methanesulfonic acid. In addition, the formula is C28H40N4O8S2 and the molecular weight is 624.77.

Physical properties of Ibutamoren mesylate: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.45; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 2.34; (6)ACD/BCF (pH 7.4): 106.17; (7)ACD/KOC (pH 5.5): 16.37; (8)ACD/KOC (pH 7.4): 742.47; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 98.85 Å2; (13)Flash Point: 479.3 °C; (14)Enthalpy of Vaporization: 132.3 kJ/mol; (15)Boiling Point: 868.9 °C at 760 mmHg; (16)Vapour Pressure: 3.05E-32 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1. SMILES: O=S(=O)(O)C.O=C(N[C@@H](C(=O)N3CCC2(c1c(cccc1)N(C2)S(=O)(=O)C)CC3)COCc4ccccc4)C(N)(C)C
2. InChI: InChI=1/C27H36N4O5S.CH4O3S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27;1-5(2,3)4/h4-12,22H,13-19,28H2,1-3H3,(H,29,33);1H3,(H,2,3,4)/t22-;/m1./s1
3. InChIKey: DUGMCDWNXXFHDE-VZYDHVRKBC
4. Std. InChI: InChI=1S/C27H36N4O5S.CH4O3S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27;1-5(2,3)4/h4-12,22H,13-19,28H2,1-3H3,(H,29,33);1H3,(H,2,3,4)/t22-;/m1./s1
5. Std. InChIKey: DUGMCDWNXXFHDE-VZYDHVRKSA-N