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CAS 188011-69-0 Bikinin molecular structure lightbox
CAS RN: 188011-69-0

Bikinin

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14 package records14 with current stock2 grade groups
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Batchno.20260527 100mg In stock Inquiry
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Batchno.20250111 100mg In stock Shanghai Inquiry
Batchno.20250606 10mg In stock Shanghai, Wuhan Inquiry
Batchno.20250527 1g In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20260202 1mg In stock Shanghai, Wuhan Inquiry
Batchno.20251117 250mg In stock Shanghai Inquiry
Batchno.20251231 50mg In stock Shanghai, Wuhan Inquiry
Batchno.20260308 5g In stock Shanghai Inquiry
Batchno.20260602 5mg In stock Shanghai, Wuhan Inquiry
  • Product code: ICTB4826
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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188011-69-0 / 4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoic acid

Standard CAS: 188011-69-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
188011-69-0
Multi CAS
No
Molecular Formula
C9H9BrN2O3
Molecular Weight
273.080000
Exact Mass
271.979650
SMILES
C1=CC(=NC=C1Br)NC(=O)CCC(=O)O
InChI
InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)
InChIKey
XFYYQDHEDOXWGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.44
TPSA
79.29

LogP / Solubility

WLOGP
1.65
MLOGP
1.46
XLogP3
0.5
Consensus LogP
1.2
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (98.5%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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