CAS RN: 596-27-0
o-Cresolphthalein (0.04% in ca. 95% Ethanol) [for pH Determination]
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17 package records13 with current stock9 grade groups
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| Batchno.20250215 |
100g |
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Shenzhen, Tianjin | | Inquiry |
| Batchno.20250414 |
500g |
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| Batchno.20260205 |
100g |
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Shanghai, Chengdu | | Inquiry |
| Batchno.20250712 |
1kg |
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| Batchno.20260420 |
25g |
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| Batchno.20251020 |
500g |
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Shanghai | | Inquiry |
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| Batchno.20250902 |
100g |
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| Batchno.20250924 |
25g |
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| Batchno.20260503 |
500g |
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| Batchno.20250129 |
100g |
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| Batchno.20250420 |
25g |
In stock |
Shanghai, Tianjin | | Inquiry |
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| Batchno.20251219 |
100g |
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Shenzhen | | Inquiry |
| Batchno.20251120 |
500g |
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| Batchno.20251026 |
25g / 100g / 500g |
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| Batchno.20250921 |
100ml / 500ml |
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| 8-10 business days | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
| Batchno.20260521 |
25g / 100g / 500g |
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Shandong, Guangdong, Chongqing, Hebei | | Inquiry |
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| Batchno.20251006 |
25g / 100g / 500g / 2.5kg |
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Shanghai, Shandong | 5-7 business days | Inquiry |
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596-27-0 / 3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one
Standard CAS: 596-27-0
Multi CAS: Yes
Basic Information
CAS
596-27-0
Multi CAS
Yes
Molecular Formula
C22H18O4
Molecular Weight
346.400000
Exact Mass
346.120509
InChI
InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3
InChIKey
CPBJMKMKNCRKQB-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid; [Merck Index] Off-white powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
97.43
TPSA
66.76
LogP / Solubility
WLOGP
4.18
MLOGP
3.69
XLogP3
4.5
Consensus LogP
4.12
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3