![CAS 112269-92-8 4-Sulfocalix[4]arene Hydrate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/s0469-jpgcontextbwfzdgvyfhjvb3r8nduxmjh8aw1hz2uvanblz3xondqvaduzlzg5mziyndy0mje1mzqvuza0njkuanbnfgfkyzhimwmyzjlhytblzwfkogvjmzzhn2flogi4mjviztqyntm0yzdiztnjnwvlogzjn2rmm2i5mmjkyjgwntc.jpeg)
CAS RN: 112269-92-8
4-Sulfocalix[4]arene Hydrate
Product Availability
Choose a grade to view its available package options.
7 package records6 with current stock2 grade groups
- Product code: SSC-012725
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 |
112269-92-8 / 25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid
25,26,27,28-tetrahydroxypentacyclo(19.3.1.13,7.19,13.115,19)octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid | 25,26,27,28-Tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid | RefChem:483929
Basic Information
CAS
112269-92-8
Multi CAS
Yes
Molecular Formula
C28H24O16S4
Molecular Weight
744.700000
Exact Mass
743.994719
SMILES
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H24O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
JFYBCAFLVNKHHG-UHFFFAOYSA-N
Synonyms
25,26,27,28-tetrahydroxypentacyclo(19.3.1.13,7.19,13.115,19)octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid
25,26,27,28-Tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid
RefChem:483929
635-151-7
4-Sulfocalix[4]arene
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
8
Molar refractivity
162.91
TPSA
298.4
LogP / Solubility
WLOGP
2.17
MLOGP
1.98
XLogP3
1.3
Consensus LogP
1.82
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.72
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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