CAS RN: 745047-51-2
N-(HEPTAN-4-YL)BENZO(D)(1,3)DIOXOLE-5-CARBOXAMIDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS745047-51-2
- Purity/Analytical Methods: >99.0%
745047-51-2 / N-heptan-4-yl-1,3-benzodioxole-5-carboxamide
Basic Information
CAS
745047-51-2
Multi CAS
No
Molecular Formula
C15H21NO3
Molecular Weight
263.330000
Exact Mass
263.152144
InChI
InChI=1S/C15H21NO3/c1-3-5-12(6-4-2)16-15(17)11-7-8-13-14(9-11)19-10-18-13/h7-9,12H,3-6,10H2,1-2H3,(H,16,17)
InChIKey
YOBNUUGTIXQSPD-UHFFFAOYSA-N
Physical Properties
Melting Point
116.00 °C. @ 760.00 mm Hg
Physical Description
Off-white powder; Savoury, meat-like aroma
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.64
TPSA
47.56
LogP / Solubility
WLOGP
3.11
MLOGP
2.75
XLogP3
3.4
Consensus LogP
3.09
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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