![CAS 2044704-79-0 Methyl 5-amino-1H-benzo[d]imidazole-2-carboxylate hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2044704-79-0.png)
CAS RN: 2044704-79-0
Methyl 5-amino-1H-benzo[d]imidazole-2-carboxylate hydrochloride
- Product code: SSC-096203
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: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2044704-79-0 / methyl 6-amino-1H-benzimidazole-2-carboxylate;hydrochloride
Basic Information
CAS
2044704-79-0
Multi CAS
No
Molecular Formula
C9H10ClN3O2
Molecular Weight
227.650000
Exact Mass
227.046154
SMILES
COC(=O)C1=NC2=C(N1)C=C(C=C2)N.Cl
InChI
InChI=1S/C9H9N3O2.ClH/c1-14-9(13)8-11-6-3-2-5(10)4-7(6)12-8;/h2-4H,10H2,1H3,(H,11,12);1H
InChIKey
PUEMMSDGTWGCKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.09
TPSA
81
LogP / Solubility
WLOGP
1.35
MLOGP
1.19
XLogP3
1.35
Consensus LogP
1.3
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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