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CAS 102169-73-3 1H-Benzimidazole-5,6-diol(9CI) molecular structure lightbox
CAS RN: 102169-73-3

1H-Benzimidazole-5,6-diol(9CI)

  • Product code: SSC-003434
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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 102169-73-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

102169-73-3 / 1H-benzimidazole-5,6-diol

1H-BENZIMIDAZOLE-5,6-DIOL | 1H-BENZO[D]IMIDAZOLE-5,6-DIOL | Benzimidazole-5,6-diol

Standard CAS: 102169-73-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102169-73-3
Multi CAS
No
Molecular Formula
C7H6N2O2
Molecular Weight
150.130000
Exact Mass
150.042927
SMILES
C1=C2C(=CC(=C1O)O)N=CN2
InChI
InChI=1S/C7H6N2O2/c10-6-1-4-5(2-7(6)11)9-3-8-4/h1-3,10-11H,(H,8,9)
InChIKey
YBMUVGQKRPSJLS-UHFFFAOYSA-N
Synonyms
1H-BENZIMIDAZOLE-5,6-DIOL 1H-BENZO[D]IMIDAZOLE-5,6-DIOL Benzimidazole-5,6-diol 5,6-Dihydroxy-1H-benzimidazole SCHEMBL2264663

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
3
Molar refractivity
39.42
TPSA
69.14

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
0.8
Consensus LogP
0.87
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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