CAS RN: 1103-39-5
Pigment Red 49:2
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| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251201 | 25g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1103-39-5
- Purity/Analytical Methods: >99.0%
1103-39-5 / calcium bis(2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate)
calcium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate | Calciumbis[2-[(2-hydroxynaphthyl)azo]naphthalenesulphonate] | SCHEMBL2978584
Basic Information
CAS
1103-39-5
Multi CAS
Yes
Molecular Formula
C40H26CaN4O8S2
Molecular Weight
794.900000
Exact Mass
794.081797
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Ca+2]
InChI
InChI=1S/2C20H14N2O4S.Ca/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,23H,(H,24,25,26);/q;;+2/p-2
InChIKey
UETSCOQSVNUXDH-UHFFFAOYSA-L
Synonyms
calcium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
Calciumbis[2-[(2-hydroxynaphthyl)azo]naphthalenesulphonate]
SCHEMBL2978584
SCHEMBL9106048
SCHEMBL9577827
Computed Properties
Structural Parameters
Heavy atom count
55
Aromatic heavy atom count
40
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
2
Molar refractivity
209.15
TPSA
204.3
LogP / Solubility
WLOGP
9.66
MLOGP
8.57
XLogP3
9.66
Consensus LogP
9.3
Log S (ESOL)
-10.99
Class (ESOL)
Insoluble
Log S (Ali)
-13.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.71
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
6.5
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