CAS RN: 1914-99-4
CHLOROPHOSPHONAZO III
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260605 | 1g | In stock | Inquiry |
- Product code: starshine_CAS1914-99-4
- Purity/Analytical Methods: >99.0%
1914-99-4 / 3,6-bis[(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
Basic Information
CAS
1914-99-4
Multi CAS
No
Molecular Formula
C22H16Cl2N4O14P2S2
Molecular Weight
757.400000
Exact Mass
755.895673
SMILES
C1=CC(=C(C=C1Cl)P(=O)(O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=C(C=C4)Cl)P(=O)(O)O)O)O
InChI
InChI=1S/C22H16Cl2N4O14P2S2/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
LMBABJNSZGKTBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
22
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
8
Molar refractivity
161.52
TPSA
313.7
LogP / Solubility
WLOGP
4.49
MLOGP
4.02
XLogP3
1.4
Consensus LogP
3.3
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-9.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.15
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
4.5
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501
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- CAS RN: 1915-98-6
- Product Code: starshine_CAS1915-98-6
- Purity/Analytical method: >99.0%
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