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CAS 14271-86-4 1-Naphthoyl Cyanide molecular structure lightbox
CAS RN: 14271-86-4

1-Naphthoyl Cyanide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250122 25G Out of stock 8-10 business days Inquiry
  • Product code: ICTN0049
  • Purity/Analytical Methods: >98.0%(GC)(N)
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14271-86-4 / naphthalene-1-carbonyl cyanide

Standard CAS: 14271-86-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14271-86-4
Multi CAS
No
Molecular Formula
C12H7NO
Molecular Weight
181.190000
Exact Mass
181.052764
SMILES
C1=CC=C2C(=C1)C=CC=C2C(=O)C#N
InChI
InChI=1S/C12H7NO/c13-8-12(14)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
InChIKey
RITADAJGEQPFIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.89
TPSA
40.86

LogP / Solubility

WLOGP
2.55
MLOGP
2.24
XLogP3
3.2
Consensus LogP
2.66
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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