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CAS 1177327-68-2 2-(4-BROMO-2-THIENYL)PIPERIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1177327-68-2

2-(4-BROMO-2-THIENYL)PIPERIDINE HYDROCHLORIDE

  • Product code: SSC-017579
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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 1177327-68-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1177327-68-2 / 2-(4-bromothiophen-2-yl)piperidine;hydrochloride

2-(4-bromothiophen-2-yl)piperidine hydrochloride | 2-(4-Bromo-2-thienyl)piperidine, HCl | MFCD08277195

Standard CAS: 1177327-68-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1177327-68-2
Multi CAS
No
Molecular Formula
C9H13BrClNS
Molecular Weight
282.630000
Exact Mass
280.964060
SMILES
C1CCNC(C1)C2=CC(=CS2)Br.Cl
InChI
InChI=1S/C9H12BrNS.ClH/c10-7-5-9(12-6-7)8-3-1-2-4-11-8;/h5-6,8,11H,1-4H2;1H
InChIKey
QUNXIIPMDKSEAN-UHFFFAOYSA-N
Synonyms
2-(4-bromothiophen-2-yl)piperidine hydrochloride 2-(4-Bromo-2-thienyl)piperidine, HCl MFCD08277195 2-(4-BROMO-2-THIENYL)PIPERIDINE HYDROCHLORIDE 2-(4-bromothiophen-2-yl)piperidine;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.86
TPSA
12.03

LogP / Solubility

WLOGP
3.75
MLOGP
3.31
XLogP3
3.75
Consensus LogP
3.6
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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