CAS RN: 1086378-71-3
tert-butyl (3-hydroxy-2,3-dihydro-1H-inden-1-yl)carbaMate
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- Product code: starshine_CAS1086378-71-3
- Purity/Analytical Methods: >99.0%
1086378-71-3 / tert-butyl N-(3-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamate
tert-Butyl (3-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamate | tert-butyl N-(3-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamate | MFCD09864900
Basic Information
CAS
1086378-71-3
Multi CAS
No
Molecular Formula
C14H19NO3
Molecular Weight
249.300000
Exact Mass
249.136493
SMILES
CC(C)(C)OC(=O)NC1CC(C2=CC=CC=C12)O
InChI
InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-11-8-12(16)10-7-5-4-6-9(10)11/h4-7,11-12,16H,8H2,1-3H3,(H,15,17)
InChIKey
REHNRWSWBXHXSB-UHFFFAOYSA-N
Synonyms
tert-Butyl (3-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamate
tert-butyl N-(3-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamate
MFCD09864900
tert-Butyl 3-Hydroxy-2,3-dihydro-1H-inden-1-ylcarbamate
tert-Butyl(3-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamate
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.13
TPSA
58.56
LogP / Solubility
WLOGP
2.69
MLOGP
2.37
XLogP3
1.7
Consensus LogP
2.25
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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