CAS RN: 1182822-31-6
5-amino-2,4-di-tert-butylphenyl methyl carbonate
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- Product code: starshine_CAS1182822-31-6
- Purity/Analytical Methods: >99.0%
1182822-31-6 / (5-amino-2,4-ditert-butylphenyl) methyl carbonate
EC 696-357-0 | Carbonic acid, 5-amino-2,4-bis(1,1-dimethylethyl)phenyl methyl este | RefChem:574384
Basic Information
CAS
1182822-31-6
Multi CAS
Yes
Molecular Formula
C16H25NO3
Molecular Weight
279.370000
Exact Mass
279.183444
SMILES
CC(C)(C)C1=CC(=C(C=C1N)OC(=O)OC)C(C)(C)C
InChI
InChI=1S/C16H25NO3/c1-15(2,3)10-8-11(16(4,5)6)13(9-12(10)17)20-14(18)19-7/h8-9H,17H2,1-7H3
InChIKey
NEMQZDZEKFZZJT-UHFFFAOYSA-N
Synonyms
EC 696-357-0
Carbonic acid, 5-amino-2,4-bis(1,1-dimethylethyl)phenyl methyl este
RefChem:574384
696-357-0
5-amino-2,4-di-tert-butylphenyl methyl carbonate
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.29
TPSA
61.55
LogP / Solubility
WLOGP
4.01
MLOGP
3.54
XLogP3
4.7
Consensus LogP
4.08
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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