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CAS 1699-59-8 3,4-DIBENZYLOXYBENZYL CHLORIDE molecular structure lightbox
CAS RN: 1699-59-8

3,4-DIBENZYLOXYBENZYL CHLORIDE

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  • Product code: starshine_CAS1699-59-8
  • Purity/Analytical Methods: >99.0%
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1699-59-8 / 4-(chloromethyl)-1,2-bis(phenylmethoxy)benzene

Standard CAS: 1699-59-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1699-59-8
Multi CAS
No
Molecular Formula
C21H19ClO2
Molecular Weight
338.800000
Exact Mass
338.107358
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)CCl)OCC3=CC=CC=C3
InChI
InChI=1S/C21H19ClO2/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-13H,14-16H2
InChIKey
DDAGFZBQVSGXJN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
97.55
TPSA
18.46

LogP / Solubility

WLOGP
5.58
MLOGP
4.93
XLogP3
5
Consensus LogP
5.17
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, and P501

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