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CAS 113504-93-1 3,4-METHYLENEDIOXYPHENYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 113504-93-1

3,4-METHYLENEDIOXYPHENYL ISOTHIOCYANATE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251002 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-013619
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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 113504-93-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

113504-93-1 / 5-isothiocyanato-1,3-benzodioxole

3,4-Methylenedioxyphenyl isothiocyanate | 1,3-Benzodioxole, 5-isothiocyanato- | 5-isothiocyanato-1,3-dioxaindane

Standard CAS: 113504-93-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113504-93-1
Multi CAS
Yes
Molecular Formula
C8H5NO2S
Molecular Weight
179.200000
Exact Mass
179.004100
SMILES
C1OC2=C(O1)C=C(C=C2)N=C=S
InChI
InChI=1S/C8H5NO2S/c12-4-9-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
InChIKey
UVVSPZKAEJHDCY-UHFFFAOYSA-N
Synonyms
3,4-Methylenedioxyphenyl isothiocyanate 1,3-Benzodioxole, 5-isothiocyanato- 5-isothiocyanato-1,3-dioxaindane DTXSID40150432 RefChem:413834

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
47.25
TPSA
30.82

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
3
Consensus LogP
2.35
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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