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CAS 854760-84-2 BOC-L-4-BR-PHENYLALANINOL molecular structure lightbox
CAS RN: 854760-84-2

BOC-L-4-BR-PHENYLALANINOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS854760-84-2
  • Purity/Analytical Methods: >99.0%
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854760-84-2 / tert-butyl N-[1-(4-bromophenyl)-3-hydroxypropan-2-yl]carbamate

Standard CAS: 854760-84-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
854760-84-2
Multi CAS
Yes
Molecular Formula
BC14H20O3Rn
Molecular Weight
330.220000
Exact Mass
329.062660
InChI
InChI=1S/C14H20BrNO3/c1-14(2,3)19-13(18)16-12(9-17)8-10-4-6-11(15)7-5-10/h4-7,12,17H,8-9H2,1-3H3,(H,16,18)
InChIKey
WHWUXGXKXNAINU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78.09
TPSA
58.56

LogP / Solubility

WLOGP
2.88
MLOGP
2.55
XLogP3
3
Consensus LogP
2.81
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
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
No
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

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

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