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CAS 13707-88-5 ALPRENOLOL HYDROCHLORIDE molecular structure lightbox
CAS RN: 13707-88-5

ALPRENOLOL HYDROCHLORIDE

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250924 250mg In stock Inquiry
Batchno.20260323 50mg In stock Inquiry
  • Product code: starshine_CAS13707-88-5
  • Purity/Analytical Methods: >99.0%
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13707-88-5 / 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride

Standard CAS: 13707-88-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13707-88-5
Multi CAS
No
Molecular Formula
C15H24ClNO2
Molecular Weight
285.810000
Exact Mass
285.149557
SMILES
CC(C)NCC(COC1=CC=CC=C1CC=C)O.Cl
InChI
InChI=1S/C15H23NO2.ClH/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3;/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3;1H
InChIKey
RRCPAXJDDNWJBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
82.23
TPSA
41.49

LogP / Solubility

WLOGP
2.57
MLOGP
2.28
XLogP3
2.57
Consensus LogP
2.47
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

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
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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