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CAS 120118-03-8 5-Bromo-1H-imidazole-2-carbonitrile molecular structure lightbox
CAS RN: 120118-03-8

5-Bromo-1H-imidazole-2-carbonitrile

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251220 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-020896
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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: 0.25g
  • 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 120118-03-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

120118-03-8 / 5-bromo-1H-imidazole-2-carbonitrile

5-Bromo-1H-imidazole-2-carbonitrile | DTXSID40560557 | RefChem:301458

Standard CAS: 120118-03-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120118-03-8
Multi CAS
No
Molecular Formula
C4H2BrN3
Molecular Weight
171.980000
Exact Mass
170.943210
SMILES
C1=C(NC(=N1)C#N)Br
InChI
InChI=1S/C4H2BrN3/c5-3-2-7-4(1-6)8-3/h2H,(H,7,8)
InChIKey
DXZFZIQXGDJVCL-UHFFFAOYSA-N
Synonyms
5-Bromo-1H-imidazole-2-carbonitrile DTXSID40560557 RefChem:301458 DTXCID70511335 845-788-4

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31
TPSA
52.47

LogP / Solubility

WLOGP
1.04
MLOGP
0.92
XLogP3
1.1
Consensus LogP
1.02
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
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)
-3.03

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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