CAS RN: 120161-08-2
1-Propanol,3-(1H-benzimidazol-2-ylamino)-(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260509 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS120161-08-2
- Purity/Analytical Methods: >99.0%
120161-08-2 / 3-(1H-benzimidazol-2-ylamino)propan-1-ol
3-(1H-benzimidazol-2-ylamino)-1-propanol | RefChem:273297 | 3-(1H-benzimidazol-2-ylamino)propan-1-ol
Basic Information
CAS
120161-08-2
Multi CAS
No
Molecular Formula
C10H13N3O
Molecular Weight
191.230000
Exact Mass
191.105862
SMILES
C1=CC=C2C(=C1)NC(=N2)NCCCO
InChI
InChI=1S/C10H13N3O/c14-7-3-6-11-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5,14H,3,6-7H2,(H2,11,12,13)
InChIKey
CVFJELUAPZTLRC-UHFFFAOYSA-N
Synonyms
3-(1H-benzimidazol-2-ylamino)-1-propanol
RefChem:273297
3-(1H-benzimidazol-2-ylamino)propan-1-ol
3-[(1H-1,3-benzodiazol-2-yl)amino]propan-1-ol
1-Propanol,3-(1H-benzimidazol-2-ylamino)-(9CI)
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
56.29
TPSA
60.94
LogP / Solubility
WLOGP
1.36
MLOGP
1.19
XLogP3
1.8
Consensus LogP
1.45
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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