CAS RN: 13685-30-8
BIS(4-METHOXYPHENYL)CHLOROPHOSPHINE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS13685-30-8
- Purity/Analytical Methods: >99.0%
13685-30-8 / chloro-bis(4-methoxyphenyl)phosphane
Basic Information
CAS
13685-30-8
Multi CAS
No
Molecular Formula
C14H14ClO2P
Molecular Weight
280.680000
Exact Mass
280.041994
SMILES
COC1=CC=C(C=C1)P(C2=CC=C(C=C2)OC)Cl
InChI
InChI=1S/C14H14ClO2P/c1-16-11-3-7-13(8-4-11)18(15)14-9-5-12(17-2)6-10-14/h3-10H,1-2H3
InChIKey
YTFQUBRFOJIJOZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
78.03
TPSA
18.46
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
3.8
Consensus LogP
3.33
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
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