![CAS 1951439-73-8 tert-Butyl N-[1-(4-formylphenyl)cyclopropyl]carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1951439-73-8.gif)
CAS RN: 1951439-73-8
tert-Butyl N-[1-(4-formylphenyl)cyclopropyl]carbamate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1951439-73-8
- Purity/Analytical Methods: >99.0%
1951439-73-8 / tert-butyl N-[1-(4-formylphenyl)cyclopropyl]carbamate
Basic Information
CAS
1951439-73-8
Multi CAS
No
Molecular Formula
C15H19NO3
Molecular Weight
261.320000
Exact Mass
261.136493
SMILES
CC(C)(C)OC(=O)NC1(CC1)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C15H19NO3/c1-14(2,3)19-13(18)16-15(8-9-15)12-6-4-11(10-17)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,16,18)
InChIKey
PYFQCXADTGZNLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.11
TPSA
55.4
LogP / Solubility
WLOGP
3.01
MLOGP
2.66
XLogP3
2.2
Consensus LogP
2.62
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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