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CAS 1201769-17-6 (4,5-difluoro-1H-benzo[d]imidazol-2-yl)methanamine molecular structure lightbox
CAS RN: 1201769-17-6

(4,5-difluoro-1H-benzo[d]imidazol-2-yl)methanamine

  • Product code: SSC-020985
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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: ＞97%
  • 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 1201769-17-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1201769-17-6 / (4,5-difluoro-1H-benzimidazol-2-yl)methanamine

(6,7-Difluoro-1H-benzo[d]imidazol-2-yl)methanamine | (4,5-difluoro-1h-benzo[d]imidazol-2-yl)methanamine | (4,5-difluoro-1H-benzimidazol-2-yl)methanamine

Standard CAS: 1201769-17-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1201769-17-6
Multi CAS
No
Molecular Formula
C8H7F2N3
Molecular Weight
183.160000
Exact Mass
183.060804
SMILES
C1=CC(=C(C2=C1NC(=N2)CN)F)F
InChI
InChI=1S/C8H7F2N3/c9-4-1-2-5-8(7(4)10)13-6(3-11)12-5/h1-2H,3,11H2,(H,12,13)
InChIKey
MKGJVQVBWXQDGQ-UHFFFAOYSA-N
Synonyms
(6,7-Difluoro-1H-benzo[d]imidazol-2-yl)methanamine (4,5-difluoro-1h-benzo[d]imidazol-2-yl)methanamine (4,5-difluoro-1H-benzimidazol-2-yl)methanamine MFCD22564762 6,7-Difluoro-1H-benzimidazole-2-methanamine

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.9
TPSA
54.7

LogP / Solubility

WLOGP
1.3
MLOGP
1.14
XLogP3
0.6
Consensus LogP
1.01
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
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)
-2.91

Drug-likeness / Medicinal Chemistry

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

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