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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1052545-07-9 / 1-(2-ethyl-1-benzofuran-3-yl)-N-methylmethanamine;hydrochloride
benzimidazole-1,2-diamine | 1H-1,3-benzodiazole-1,2-diamine | RefChem:437951
Basic Information
CAS
1052545-07-9
Multi CAS
Yes
Molecular Formula
C12H16ClNO
Molecular Weight
225.710000
Exact Mass
225.092042
SMILES
CCC1=C(C2=CC=CC=C2O1)CNC.Cl
InChI
InChI=1S/C12H15NO.ClH/c1-3-11-10(8-13-2)9-6-4-5-7-12(9)14-11;/h4-7,13H,3,8H2,1-2H3;1H
InChIKey
JNJBHNFHDHIXEJ-UHFFFAOYSA-N
Synonyms
benzimidazole-1,2-diamine
1H-1,3-benzodiazole-1,2-diamine
RefChem:437951
989-237-7
1H-benzimidazole-1,2-diamine
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.6
TPSA
25.17
LogP / Solubility
WLOGP
3.14
MLOGP
2.76
XLogP3
3.14
Consensus LogP
3.01
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
4-(CHLOROMETHYL)-2-(4-ETHOXY-3-METHOXYPHENYL)-1,3-THIAZOLE HYDROCHLORIDE
- CAS RN: 1052545-61-5
- Product Code: SSC-006976
-
5-METHOXY-2-METHYL-1-PROPYL-1H-INDOLE-3-CARBOXYLIC ACID
- CAS RN: 1052546-88-9
- Product Code: SSC-006978
-
4-[1-(2-CHLOROBENZYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]-1,3-THIAZOL-2-AMINE HYDROCHLORIDE
- CAS RN: 1052548-30-7
- Product Code: SSC-006979
-
3-Pyridinecarboxylic acid, 2-(1-pyrrolidinyl)-, hydrochloride
- CAS RN: 1052549-87-7
- Product Code: SSC-006980
-
2-CHLORO-N’-[(4-METHYL-1,3-THIAZOL-2-YL)ACETYL]ACETOHYDRAZIDE HYDROCHLORIDE
- CAS RN: 1052550-07-8
- Product Code: SSC-006981
-
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)cyclopentan-1-amine Hydrochloride
- CAS RN: 1052550-95-4
- Product Code: SSC-006982
![CAS 1052548-30-7 4-[1-(2-CHLOROBENZYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]-1,3-THIAZOL-2-AMINE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3278718.gif)
![CAS 1052550-07-8 2-CHLORO-N’-[(4-METHYL-1,3-THIAZOL-2-YL)ACETYL]ACETOHYDRAZIDE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1139639.gif)
