![CAS 60662-33-1 Crystal Violet Nonahydrate [Ion association reagent for spectrophotometric analysis] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5104-jpgcontextbwfzdgvyfhjvb3r8mzk2mjd8aw1hz2uvanblz3xoymivadnmlzg5mjg1mtmzntk5mdivqtuxmdquanbnfda3ztmwyza4nmuyota3zdnkzgexztvmmzu3zjawogqym2vjogy2zdawmjcwn2jhzdm5ywyynmvknjrmyjnkmmq.jpeg)
CAS RN: 60662-33-1
Crystal Violet Nonahydrate [Ion association reagent for spectrophotometric analysis]
- Product code: SSC-169289
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
60662-33-1 / [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chloride;nonahydrate
Basic Information
CAS
60662-33-1
Multi CAS
Yes
Molecular Formula
C25H48CLN3O9
Molecular Weight
570.100000
Exact Mass
569.307908
InChI
InChI=1S/C25H30N3.ClH.9H2O/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;;;;;;;;;;/h7-18H,1-6H3;1H;9*1H2/q+1;;;;;;;;;;/p-1
InChIKey
QCYZZDDACAOKCV-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
9
Molar refractivity
155.48
TPSA
292.99
LogP / Solubility
WLOGP
-5.96
MLOGP
-5.2
XLogP3
-5.96
Consensus LogP
-5.71
Log S (ESOL)
0.41
Class (ESOL)
Highly soluble
Log S (Ali)
0.07
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.1
Class (SILICOS-IT)
Highly 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)
-10.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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