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CAS 830-81-9 1-Naphthyl Acetate molecular structure lightbox
CAS RN: 830-81-9

1-Naphthyl Acetate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250901 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Guangdong, Chongqing, Shandong 5-7 business days Inquiry
  • Product code: ICTA0037
  • Purity/Analytical Methods: >99.0%(GC)
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830-81-9 / naphthalen-1-yl acetate

Standard CAS: 830-81-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
830-81-9
Multi CAS
No
Molecular Formula
C12H10O2
Molecular Weight
186.210000
Exact Mass
186.068080
InChI
InChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3
InChIKey
VGKONPUVOVVNSU-UHFFFAOYSA-N

Physical Properties

Physical Description
White or cream-colored crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.26
TPSA
26.3

LogP / Solubility

WLOGP
2.77
MLOGP
2.43
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-1.89

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

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