[email protected]
CAS 114085-76-6 3-THIOPHENE CARBOXIMIDOYL CHLORIDE,N-HYDROXY molecular structure lightbox
CAS RN: 114085-76-6

3-THIOPHENE CARBOXIMIDOYL CHLORIDE,N-HYDROXY

  • Product code: SSC-013973
GET A QUOTE
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
Request Bulk Quote

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 114085-76-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

114085-76-6 / (3Z)-N-hydroxythiophene-3-carboximidoyl chloride

(3Z)-N-Hydroxythiophene-3-carboximidoyl chloride | SCHEMBL1931357

Standard CAS: 114085-76-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114085-76-6
Multi CAS
Yes
Molecular Formula
C5H4ClNOS
Molecular Weight
161.610000
Exact Mass
160.970213
SMILES
C1=CSC=C1/C(=N/O)/Cl
InChI
InChI=1S/C5H4ClNOS/c6-5(7-8)4-1-2-9-3-4/h1-3,8H/b7-5-
InChIKey
CJCWWHJXHUFRIM-ALCCZGGFSA-N
Synonyms
(3Z)-N-Hydroxythiophene-3-carboximidoyl chloride SCHEMBL1931357

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.5
TPSA
32.59

LogP / Solubility

WLOGP
2.12
MLOGP
1.86
XLogP3
2.4
Consensus LogP
2.13
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.2

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

Customers Also Viewed

Get In Touch

Contact Us