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CAS No.: | 26684-57-1 |
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Name: | 3-(4-pyridyl)pentane-1,5-diol |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C10H15NO2 |
Molecular Weight: | 181.235 |
Synonyms: | 1,5-Pentanediol,3-(4-pyridyl)- (6CI,8CI); |
EINECS: | 247-901-7 |
Density: | 1.127 g/cm3 |
Boiling Point: | 377.077 °C at 760 mmHg |
Flash Point: | 181.85 °C |
PSA: | 53.35000 |
LogP: | 0.93000 |
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The 1,5-Pentanediol,3-(4-pyridinyl)-, with the CAS registry number 26684-57-1, is also known as 3-(4-Pyridinyl)-1,5-pentanediol. Its EINECS registry number is 247-901-7. This chemical's molecular formula is C10H15NO2 and molecular weight is 181.23. What's more, its IUPAC name is called 3-Pyridin-4-ylpentane-1,5-diol.
Physical properties about 1,5-Pentanediol,3-(4-pyridinyl)- are: (1)ACD/LogP: -0.572; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.02; (4)ACD/LogD (pH 7.4): -0.58; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 4.19; (8)ACD/KOC (pH 7.4): 11.38; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 53.35 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 50.865 cm3; (15)Molar Volume: 160.755 cm3; (16)Polarizability: 20.164×10-24cm3; (17)Surface Tension: 50.95 dyne/cm; (18)Density: 1.127 g/cm3; (19)Flash Point: 181.85 °C; (20)Enthalpy of Vaporization: 65.91 kJ/mol; (21)Boiling Point: 377.077 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OCCC(c1ccncc1)CCO
(2) InChI: InChI=1S/C10H15NO2/c12-7-3-10(4-8-13)9-1-5-11-6-2-9/h1-2,5-6,10,12-13H,3-4,7-8H2
(3) InChIKey: IVTBMCOJNSRTAY-UHFFFAOYSA-N