CAS RN: 1018450-35-5
tert-butyl (4-chloro-3-fluoro-2-iodophenyl)carbamate
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1018450-35-5
- Purity/Analytical Methods: >99.0%
1018450-35-5 / tert-butyl N-(4-chloro-3-fluoro-2-iodophenyl)carbamate
tert-butyl (4-chloro-3-fluoro-2-iodophenyl)carbamate | tert-Butyl(4-chloro-3-fluoro-2-iodophenyl)carbamate | MFCD26384432
Basic Information
CAS
1018450-35-5
Multi CAS
Yes
Molecular Formula
C11H12ClFINO2
Molecular Weight
371.570000
Exact Mass
370.958530
SMILES
CC(C)(C)OC(=O)NC1=C(C(=C(C=C1)Cl)F)I
InChI
InChI=1S/C11H12ClFINO2/c1-11(2,3)17-10(16)15-7-5-4-6(12)8(13)9(7)14/h4-5H,1-3H3,(H,15,16)
InChIKey
SKJDGCAGOBWPML-UHFFFAOYSA-N
Synonyms
tert-butyl (4-chloro-3-fluoro-2-iodophenyl)carbamate
tert-Butyl(4-chloro-3-fluoro-2-iodophenyl)carbamate
MFCD26384432
tert-butyl N-(4-chloro-3-fluoro-2-iodophenyl)carbamate
tert-butyl 4-chloro-3-fluoro-2-iodophenylcarbamate
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.98
TPSA
38.33
LogP / Solubility
WLOGP
4.43
MLOGP
3.92
XLogP3
3.9
Consensus LogP
4.08
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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