CAS RN: 1338332-66-3
BHQ-3 acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250707 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1338332-66-3
- Purity/Analytical Methods: >99.0%
1338332-66-3 / 4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoic acid
Basic Information
CAS
1338332-66-3
Multi CAS
No
Molecular Formula
C33H35N6O2+
Molecular Weight
547.700000
Exact Mass
547.282149
SMILES
CCN(CC)C1=CC2=[N+](C3=C(C=CC(=C3)N=NC4=CC=C(C=C4)N(C)CCCC(=O)O)N=C2C=C1)C5=CC=CC=C5
InChI
InChI=1S/C33H34N6O2/c1-4-38(5-2)28-18-20-30-32(23-28)39(27-10-7-6-8-11-27)31-22-25(15-19-29(31)34-30)36-35-24-13-16-26(17-14-24)37(3)21-9-12-33(40)41/h6-8,10-11,13-20,22-23H,4-5,9,12,21H2,1-3H3/p+1
InChIKey
MPSYMITVODMNGC-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
26
Fraction Csp3
0.24
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
165.1
TPSA
85.27
LogP / Solubility
WLOGP
7.23
MLOGP
6.4
XLogP3
7
Consensus LogP
6.88
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-9.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.54
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)
-0.93
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
5
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