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CAS 1400-62-0 Orcein (Synthetic) molecular structure lightbox
CAS RN: 1400-62-0

Orcein (Synthetic)

Product Availability

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250205 1g Out of stock Inquiry
Batchno.20250526 1mg In stock Wuhan Inquiry
Batchno.20260126 250mg Out of stock Inquiry
  • Product code: SSC-050478
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1400-62-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1400-62-0 / 8-(2,4-dihydroxy-6-methylanilino)-2-(2,4-dihydroxy-6-methylphenyl)imino-7-hydroxy-1,9-dimethyldibenzofuran-3-one

Standard CAS: 1400-62-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1400-62-0
Multi CAS
No
Molecular Formula
C28H24N2O7
Molecular Weight
500.500000
Exact Mass
500.158351
SMILES
CC1=CC(=CC(=C1NC2=C(C3=C(C=C2O)OC4=CC(=O)C(=NC5=C(C=C(C=C5C)O)O)C(=C43)C)C)O)O
InChI
InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29,31-35H,1-4H3
InChIKey
QFIIYGZAUXVPSZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
21
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
6
Molar refractivity
139.81
TPSA
155.75

LogP / Solubility

WLOGP
3.94
MLOGP
3.5
XLogP3
3.9
Consensus LogP
3.78
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.54
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)
-2.98

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
5

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