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CAS 1611-35-4 XYLENOL ORANGE molecular structure lightbox
CAS RN: 1611-35-4

XYLENOL ORANGE

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251206 100g In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20250715 25g In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20260609 500g Out of stock 8-10 business days Inquiry
Batchno.20250918 5g In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
  • Product code: starshine_CAS1611-35-4
  • Purity/Analytical Methods: >99.0%
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1611-35-4 / 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid

Standard CAS: 1611-35-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1611-35-4
Multi CAS
No
Molecular Formula
C31H32N2O13S
Molecular Weight
672.700000
Exact Mass
672.162510
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)C)O)CN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C31H32N2O13S/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)
InChIKey
ORZHVTYKPFFVMG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
14
H-bond acceptors
11
H-bond donors
6
Molar refractivity
161.38
TPSA
239.51

LogP / Solubility

WLOGP
1.67
MLOGP
1.52
XLogP3
-2.8
Consensus LogP
0.13
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.64

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
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (33.3%): 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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