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CAS 131-28-2 CI 15511 molecular structure lightbox
CAS RN: 131-28-2

CI 15511

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Batchno.20260216 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS131-28-2
  • Purity/Analytical Methods: >99.0%
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131-28-2 / 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid

Standard CAS: 131-28-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
131-28-2
Multi CAS
No
Molecular Formula
C23H27NO8
Molecular Weight
445.500000
Exact Mass
445.173667
SMILES
CN(C)CCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2
InChI
InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)
InChIKey
DEXMFYZAHXMZNM-UHFFFAOYSA-N

Physical Properties

Melting Point
145 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
1
Molar refractivity
115.91
TPSA
103.76

LogP / Solubility

WLOGP
2.67
MLOGP
2.38
XLogP3
0.5
Consensus LogP
1.85
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.14
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
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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