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CAS 211315-53-6 (R)-tert-butyl 2-(4-bromophenyl)propylcarbamate molecular structure lightbox
CAS RN: 211315-53-6

(R)-tert-butyl 2-(4-bromophenyl)propylcarbamate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250415 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS211315-53-6
  • Purity/Analytical Methods: >99.0%
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211315-53-6 / tert-butyl N-[(2R)-2-(4-bromophenyl)propyl]carbamate

Standard CAS: 211315-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211315-53-6
Multi CAS
No
Molecular Formula
C14H20BrNO2
Molecular Weight
314.220000
Exact Mass
313.067740
SMILES
C[C@@H](CNC(=O)OC(C)(C)C)C1=CC=C(C=C1)Br
InChI
InChI=1S/C14H20BrNO2/c1-10(11-5-7-12(15)8-6-11)9-16-13(17)18-14(2,3)4/h5-8,10H,9H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKey
DWVQIDLQGUKRLS-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.79
TPSA
38.33

LogP / Solubility

WLOGP
4.08
MLOGP
3.6
XLogP3
3.9
Consensus LogP
3.86
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
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
No
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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