![CAS 156755-33-8 Benzoic acid, 3-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(phenylmethoxy)-, hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/156755-33-8.gif)
CAS RN: 156755-33-8
Benzoic acid, 3-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(phenylmethoxy)-, 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.20251023 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS156755-33-8
- Purity/Analytical Methods: >99.0%
156755-33-8 / 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxybenzoic acid;hydrochloride
Basic Information
CAS
156755-33-8
Multi CAS
No
Molecular Formula
C29H36ClNO3
Molecular Weight
482.100000
Exact Mass
481.238372
SMILES
CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)C(=O)O)OCC3=CC=CC=C3)C(C)C.Cl
InChI
InChI=1S/C29H35NO3.ClH/c1-21(2)30(22(3)4)18-17-26(24-13-9-6-10-14-24)27-19-25(29(31)32)15-16-28(27)33-20-23-11-7-5-8-12-23;/h5-16,19,21-22,26H,17-18,20H2,1-4H3,(H,31,32);1H/t26-;/m1./s1
InChIKey
YWQSBJFSXVRFOA-UFTMZEDQSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
141.3
TPSA
49.77
LogP / Solubility
WLOGP
7.03
MLOGP
6.22
XLogP3
7.03
Consensus LogP
6.76
Log S (ESOL)
-6.92
Class (ESOL)
Insoluble
Log S (Ali)
-8.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.95
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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