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CAS 1190431-95-8 Butanoic acid, 4-[[4-[2-[2-methoxy-5-methyl-4-[2-(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]phenyl]methylamino]- molecular structure lightbox
CAS RN: 1190431-95-8

Butanoic acid, 4-[[4-[2-[2-methoxy-5-methyl-4-[2-(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]phenyl]methylamino]-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250925 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1190431-95-8
  • Purity/Analytical Methods: >99.0%
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1190431-95-8 / 4-[4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]butanoic acid

BHQ-1 carboxylic acid | BHQ-1 Acid, 98% | BHQ-1 acid

Standard CAS: 1190431-95-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1190431-95-8
Multi CAS
No
Molecular Formula
C26H28N6O5
Molecular Weight
504.500000
Exact Mass
504.212118
SMILES
CC1=CC(=C(C=C1)N=NC2=CC(=C(C=C2C)N=NC3=CC=C(C=C3)N(C)CCCC(=O)O)OC)[N+](=O)[O-]
InChI
InChI=1S/C26H28N6O5/c1-17-7-12-21(24(14-17)32(35)36)28-29-22-16-25(37-4)23(15-18(22)2)30-27-19-8-10-20(11-9-19)31(3)13-5-6-26(33)34/h7-12,14-16H,5-6,13H2,1-4H3,(H,33,34)
InChIKey
WNSHOFSTJVYJHA-UHFFFAOYSA-N
Synonyms
BHQ-1 carboxylic acid BHQ-1 Acid, 98% BHQ-1 acid SCHEMBL1995946 SCHEMBL12134558

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
11
H-bond acceptors
9
H-bond donors
1
Molar refractivity
140.5
TPSA
142.35

LogP / Solubility

WLOGP
7.35
MLOGP
6.51
XLogP3
6
Consensus LogP
6.62
Log S (ESOL)
-7.23
Class (ESOL)
Insoluble
Log S (Ali)
-9.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.58

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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