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CAS 204692-75-1 BOC-3,5-DIBROMO-D-TYR-OH molecular structure lightbox
CAS RN: 204692-75-1

BOC-3,5-DIBROMO-D-TYR-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250104 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS204692-75-1
  • Purity/Analytical Methods: >99.0%
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204692-75-1 / (2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 204692-75-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204692-75-1
Multi CAS
No
Molecular Formula
C14H17Br2NO5
Molecular Weight
439.100000
Exact Mass
438.945300
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC(=C(C(=C1)Br)O)Br)C(=O)O
InChI
InChI=1S/C14H17Br2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)6-7-4-8(15)11(18)9(16)5-7/h4-5,10,18H,6H2,1-3H3,(H,17,21)(H,19,20)/t10-/m1/s1
InChIKey
FIKNCGRWSBGBKP-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
88
TPSA
95.86

LogP / Solubility

WLOGP
3.44
MLOGP
3.05
XLogP3
3.5
Consensus LogP
3.33
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
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
Yes
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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