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CAS 1464-11-5 4-BENZYLOXY-3-INDOLEACETONITRILE molecular structure lightbox
CAS RN: 1464-11-5

4-BENZYLOXY-3-INDOLEACETONITRILE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260530 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1464-11-5
  • Purity/Analytical Methods: >99.0%
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1464-11-5 / 2-(4-phenylmethoxy-1H-indol-3-yl)acetonitrile

Standard CAS: 1464-11-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1464-11-5
Multi CAS
No
Molecular Formula
C17H14N2O
Molecular Weight
262.300000
Exact Mass
262.110613
SMILES
C1=CC=C(C=C1)COC2=CC=CC3=C2C(=CN3)CC#N
InChI
InChI=1S/C17H14N2O/c18-10-9-14-11-19-15-7-4-8-16(17(14)15)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9,12H2
InChIKey
OCROQGOQZBRSBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
78.39
TPSA
48.81

LogP / Solubility

WLOGP
3.81
MLOGP
3.36
XLogP3
3.2
Consensus LogP
3.46
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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