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CAS 63740-98-7 1-(benzo[d][1,3]dioxol-5-yl)pentan-1-one molecular structure lightbox
CAS RN: 63740-98-7

1-(benzo[d][1,3]dioxol-5-yl)pentan-1-one

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250619 10g Out of stock Inquiry
Batchno.20250601 1g In stock Shanghai Inquiry
Batchno.20251112 250mg In stock Shanghai Inquiry
Batchno.20250523 5g In stock Shenzhen, Tianjin Inquiry
  • Product code: starshine_CAS63740-98-7
  • Purity/Analytical Methods: >99.0%
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63740-98-7 / 1-(1,3-benzodioxol-5-yl)pentan-1-one

Standard CAS: 63740-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
63740-98-7
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
InChI
InChI=1S/C12H14O3/c1-2-3-4-10(13)9-5-6-11-12(7-9)15-8-14-11/h5-7H,2-4,8H2,1H3
InChIKey
VSLRIRGQCOPULE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
56.42
TPSA
35.53

LogP / Solubility

WLOGP
2.79
MLOGP
2.45
XLogP3
2.6
Consensus LogP
2.61
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

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

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