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CAS 1191063-31-6 Carbamic acid, N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1191063-31-6

Carbamic acid, N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-, 1,1-dimethylethyl ester

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  • Product code: starshine_CAS1191063-31-6
  • Purity/Analytical Methods: >99.0%
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1191063-31-6 / tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate

tert-Butyl methyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenethyl)carbamate | 4-[2-(N-BOC-N-Methylamino)ethyl]phenylboronic acid pinacol ester | MFCD22494522

Standard CAS: 1191063-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1191063-31-6
Multi CAS
No
Molecular Formula
C20H32BNO4
Molecular Weight
361.300000
Exact Mass
361.242439
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CCN(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H32BNO4/c1-18(2,3)24-17(23)22(8)14-13-15-9-11-16(12-10-15)21-25-19(4,5)20(6,7)26-21/h9-12H,13-14H2,1-8H3
InChIKey
PARGGKARAWEVQO-UHFFFAOYSA-N
Synonyms
tert-Butyl methyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenethyl)carbamate 4-[2-(N-BOC-N-Methylamino)ethyl]phenylboronic acid pinacol ester MFCD22494522 tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate tert-butyl N-methyl-N-{2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
104.73
TPSA
48

LogP / Solubility

WLOGP
3.4
MLOGP
3.01
XLogP3
3.4
Consensus LogP
3.27
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.51

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
2.5

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