CAS RN: 1032678-01-5
Cy3NS acid *CAS 1032678-01-5*
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.20260527 | 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1032678-01-5
- Purity/Analytical Methods: >99.0%
1032678-01-5 / 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoic acid chloride
Cy3 carboxylic acid | Cyanine3 carboxylic acid | Cyanine3 carboxylic acid (chloride)
Basic Information
CAS
1032678-01-5
Multi CAS
Yes
Molecular Formula
C30H37ClN2O2
Molecular Weight
493.100000
Exact Mass
492.254356
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/3\C(C4=CC=CC=C4N3CCCCCC(=O)O)(C)C)C)C.[Cl-]
InChI
InChI=1S/C30H36N2O2.ClH/c1-29(2)22-14-8-10-16-24(22)31(5)26(29)18-13-19-27-30(3,4)23-15-9-11-17-25(23)32(27)21-12-6-7-20-28(33)34;/h8-11,13-19H,6-7,12,20-21H2,1-5H3;1H
InChIKey
ITDHYDSGULGMLR-UHFFFAOYSA-N
Synonyms
Cy3 carboxylic acid
Cyanine3 carboxylic acid
Cyanine3 carboxylic acid (chloride)
Cy3-COOH
SCHEMBL29465555
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
140.46
TPSA
43.55
LogP / Solubility
WLOGP
3.58
MLOGP
3.19
XLogP3
3.58
Consensus LogP
3.45
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19
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
3
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