CAS RN: 116-95-0
Acid Blue 1
Product Availability
Choose a grade to view its available package options.
8 package records7 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250807 | 100g | In stock | Shanghai, Shandong, Hebei | Inquiry |
| Batchno.20250430 | 1g | In stock | Shanghai, Shandong, Guangdong | Inquiry |
| Batchno.20251107 | 25g | In stock | Shandong | Inquiry |
| Batchno.20250702 | 5g | In stock | Shanghai, Shandong, Guangdong, Chongqing, Hebei | Inquiry |
- Product code: ICTP0597
116-95-0 / 2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-3-sulfobenzenesulfonate | 4-((4-(Diethylamino)phenyl)(4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene)methyl)-3-sulfobenzenesulfonate | EINECS 204-165-1
Basic Information
CAS
116-95-0
Multi CAS
Yes
Molecular Formula
C27H32N2O6S2
Molecular Weight
544.700000
Exact Mass
544.170179
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)[O-]
InChI
InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
InChIKey
IKHKJYWPWWBSFZ-UHFFFAOYSA-N
Synonyms
4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-3-sulfobenzenesulfonate
4-((4-(Diethylamino)phenyl)(4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene)methyl)-3-sulfobenzenesulfonate
EINECS 204-165-1
SCHEMBL30915519
HY-D0293
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
1
Molar refractivity
144.87
TPSA
117.82
LogP / Solubility
WLOGP
4.1
MLOGP
3.65
XLogP3
3.5
Consensus LogP
3.75
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
