CAS RN: 1562-85-2
GALLOCYANINE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260220 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1562-85-2
- Purity/Analytical Methods: >99.0%
1562-85-2 / 7-(dimethylamino)-4-hydroxy-3-oxophenoxazin-10-ium-1-carboxylic acid chloride
Basic Information
CAS
1562-85-2
Multi CAS
No
Molecular Formula
C15H13ClN2O5
Molecular Weight
336.720000
Exact Mass
336.051299
SMILES
CN(C)C1=CC2=C(C=C1)[NH+]=C3C(=CC(=O)C(=C3O2)O)C(=O)O.[Cl-]
InChI
InChI=1S/C15H12N2O5.ClH/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19;/h3-6,19H,1-2H3,(H,20,21);1H
InChIKey
AQSOTOUQTVJNMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
78.61
TPSA
105.12
LogP / Solubility
WLOGP
-1.81
MLOGP
-1.58
XLogP3
-1.81
Consensus LogP
-1.73
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.58
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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