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CAS 19329-67-0 Semixylenol orange, 生物技术级 molecular structure lightbox
CAS RN: 19329-67-0

Semixylenol orange, 生物技术级

  • Product code: SSC-090719
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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: 100g
  • 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 19329-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shenzhen Inquiry

19329-67-0 / 2-[carboxymethyl-[[2-hydroxy-5-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenyl]methyl]amino]acetic acid

Standard CAS: 19329-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19329-67-0
Multi CAS
No
Molecular Formula
C26H25NO9S
Molecular Weight
527.500000
Exact Mass
527.125003
SMILES
CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)O)C
InChI
InChI=1S/C26H25NO9S/c1-15-9-18(7-8-21(15)28)26(20-5-3-4-6-22(20)37(34,35)36-26)19-10-16(2)25(33)17(11-19)12-27(13-23(29)30)14-24(31)32/h3-11,28,33H,12-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKey
OGODTFKKGYRAQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
130.83
TPSA
161.67

LogP / Solubility

WLOGP
2.7
MLOGP
2.41
XLogP3
0.5
Consensus LogP
1.87
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
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)
-4.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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