CAS RN: 29761-21-5
ISODECYL DIPHENYL PHOSPHATE
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS29761-21-5
- Purity/Analytical Methods: >99.0%
29761-21-5 / 8-methylnonyl diphenyl phosphate
Basic Information
CAS
29761-21-5
Multi CAS
No
Molecular Formula
C22H31O4P
Molecular Weight
390.500000
Exact Mass
390.195996
InChI
InChI=1S/C22H31O4P/c1-20(2)14-8-4-3-5-13-19-24-27(23,25-21-15-9-6-10-16-21)26-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3
InChIKey
RYUJRXVZSJCHDZ-UHFFFAOYSA-N
Physical Properties
Melting Point
-31 °F (NTP, 1992)
Boiling Point
Decomposes (NTP, 1992)
249 °C (dec) @ 1.33 kPa
Density
1.074 (NTP, 1992) - Denser than water; will sink
1.070
Physical Description
Isodecyl diphenyl phosphate is a viscous clear colorless liquid. (NTP, 1992)
Liquid
Clear colorless liquid; [CAMEO]
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
13
H-bond acceptors
4
Molar refractivity
110.24
TPSA
44.76
LogP / Solubility
WLOGP
7.27
MLOGP
6.42
XLogP3
7.4
Consensus LogP
7.03
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-8.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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