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CAS 179528-45-1 3-(4-IODOPHENYL)-2-MERCAPTO-(Z)-2-PROPENOIC ACID molecular structure lightbox
CAS RN: 179528-45-1

3-(4-IODOPHENYL)-2-MERCAPTO-(Z)-2-PROPENOIC ACID

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251117 10mg In stock Shanghai Inquiry
Batchno.20250115 5mg In stock Shanghai, Chongqing Inquiry
  • Product code: starshine_CAS179528-45-1
  • Purity/Analytical Methods: >99.0%
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179528-45-1 / (Z)-3-(4-iodophenyl)-2-sulfanylprop-2-enoic acid

Standard CAS: 179528-45-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
179528-45-1
Multi CAS
No
Molecular Formula
C9H7IO2S
Molecular Weight
306.120000
Exact Mass
305.921150
SMILES
C1=CC(=CC=C1/C=C(/C(=O)O)\S)I
InChI
InChI=1S/C9H7IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-
InChIKey
DJCVSFWGKYHMKH-YVMONPNESA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
63.76
TPSA
37.3

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
2.9
Consensus LogP
2.63
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501

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