[email protected]
CAS 1799438-97-3 (R)-tert-Butyl (1-(2-bromo-4-chlorophenyl)ethyl)carbamate molecular structure lightbox
CAS RN: 1799438-97-3

(R)-tert-Butyl (1-(2-bromo-4-chlorophenyl)ethyl)carbamate

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251003 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1799438-97-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1799438-97-3 / tert-butyl N-[(1R)-1-(2-bromo-4-chlorophenyl)ethyl]carbamate

Standard CAS: 1799438-97-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799438-97-3
Multi CAS
No
Molecular Formula
C13H17BrClNO2
Molecular Weight
334.630000
Exact Mass
333.013120
SMILES
C[C@H](C1=C(C=C(C=C1)Cl)Br)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H17BrClNO2/c1-8(16-12(17)18-13(2,3)4)10-6-5-9(15)7-11(10)14/h5-8H,1-4H3,(H,16,17)/t8-/m1/s1
InChIKey
KQNRMISRZVQOTB-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.94
TPSA
38.33

LogP / Solubility

WLOGP
4.69
MLOGP
4.14
XLogP3
4.1
Consensus LogP
4.31
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
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)
-1.43

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us