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CAS 3998-58-1 1H-Benzimidazole-2-ethanamine,5-methoxy-(9CI) molecular structure lightbox
CAS RN: 3998-58-1

1H-Benzimidazole-2-ethanamine,5-methoxy-(9CI)

  • Product code: SSC-147818
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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 3998-58-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

3998-58-1 / 2-(6-methoxy-1H-benzimidazol-2-yl)ethanamine

Standard CAS: 3998-58-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3998-58-1
Multi CAS
Yes
Molecular Formula
C10H13N3O
Molecular Weight
191.230000
Exact Mass
191.105862
InChI
InChI=1S/C10H13N3O/c1-14-7-2-3-8-9(6-7)13-10(12-8)4-5-11/h2-3,6H,4-5,11H2,1H3,(H,12,13)
InChIKey
FBEXKNOXRQGGCX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.4
TPSA
63.93

LogP / Solubility

WLOGP
1.07
MLOGP
0.94
XLogP3
1.3
Consensus LogP
1.1
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
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)
-3.12

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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