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CAS 1187927-33-8 5-BROMO-2-FLUORO-BENZAMIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1187927-33-8

5-BROMO-2-FLUORO-BENZAMIDINE HYDROCHLORIDE

  • Product code: SSC-018779
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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 1187927-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1187927-33-8 / 5-bromo-2-fluorobenzenecarboximidamide;hydrochloride

5-BROMO-2-FLUORO-BENZAMIDINE HYDROCHLORIDE | 5-BROMO-2-FLUOROBENZIMIDAMIDE HYDROCHLORIDE | MFCD04114442

Standard CAS: 1187927-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187927-33-8
Multi CAS
No
Molecular Formula
C7H7BrClFN2
Molecular Weight
253.500000
Exact Mass
251.946520
SMILES
C1=CC(=C(C=C1Br)C(=N)N)F.Cl
InChI
InChI=1S/C7H6BrFN2.ClH/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3H,(H3,10,11);1H
InChIKey
QRQAJUJIJLZRSJ-UHFFFAOYSA-N
Synonyms
5-BROMO-2-FLUORO-BENZAMIDINE HYDROCHLORIDE 5-BROMO-2-FLUOROBENZIMIDAMIDE HYDROCHLORIDE MFCD04114442 5-bromo-2-fluorobenzenecarboximidamide;hydrochloride DTXSID80696182

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
52.36
TPSA
49.87

LogP / Solubility

WLOGP
2.29
MLOGP
2.03
XLogP3
2.29
Consensus LogP
2.2
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

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

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