CAS RN: 6317-57-3
4-(Phenylmethyl)benzenamine hydrochloride
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.20251202 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS6317-57-3
- Purity/Analytical Methods: >99.0%
6317-57-3 / 4-benzylaniline;hydrochloride
Basic Information
CAS
6317-57-3
Multi CAS
Yes
Molecular Formula
C13H14CLN
Molecular Weight
219.710000
Exact Mass
219.081477
InChI
InChI=1S/C13H13N.ClH/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;/h1-9H,10,14H2;1H
InChIKey
GQGXIDBMRPMPCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
67.35
TPSA
26.02
LogP / Solubility
WLOGP
3.28
MLOGP
2.89
XLogP3
3.28
Consensus LogP
3.15
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
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)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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