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CAS 1153806-77-9 2-(Aminomethyl)-5,6-difluorobenzimidazole molecular structure lightbox
CAS RN: 1153806-77-9

2-(Aminomethyl)-5,6-difluorobenzimidazole

  • Product code: SSC-015135
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 5g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1153806-77-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shanghai Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
5g >95% 5 In Stock Shanghai Inquiry
1g >95% 1 In Stock Shenzhen Inquiry

1153806-77-9 / (5,6-difluoro-1H-benzimidazol-2-yl)methanamine

2-(Aminomethyl)-5,6-difluorobenzimidazole | (5,6-Difluoro-1h-1,3-benzodiazol-2-yl)methanamine | MFCD12177160

Standard CAS: 1153806-77-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1153806-77-9
Multi CAS
No
Molecular Formula
C8H7F2N3
Molecular Weight
183.160000
Exact Mass
183.060804
SMILES
C1=C2C(=CC(=C1F)F)N=C(N2)CN
InChI
InChI=1S/C8H7F2N3/c9-4-1-6-7(2-5(4)10)13-8(3-11)12-6/h1-2H,3,11H2,(H,12,13)
InChIKey
AODHQBAAVZEIHR-UHFFFAOYSA-N
Synonyms
2-(Aminomethyl)-5,6-difluorobenzimidazole (5,6-Difluoro-1h-1,3-benzodiazol-2-yl)methanamine MFCD12177160 (5,6-difluoro-1H-benzimidazol-2-yl)methanamine C8H7F2N3

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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