[email protected]
CAS 1391455-57-4 Benzeneethanol, β-amino-2,3,4,5,6-pentamethyl-, hydrochloride (1:1), (βS)- molecular structure lightbox
CAS RN: 1391455-57-4

Benzeneethanol, β-amino-2,3,4,5,6-pentamethyl-, hydrochloride (1:1), (βS)-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250103 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1391455-57-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1391455-57-4 / (2S)-2-amino-2-(2,3,4,5,6-pentamethylphenyl)ethanol;hydrochloride

Standard CAS: 1391455-57-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391455-57-4
Multi CAS
No
Molecular Formula
C13H22ClNO
Molecular Weight
243.770000
Exact Mass
243.138992
SMILES
CC1=C(C(=C(C(=C1C)C)[C@@H](CO)N)C)C.Cl
InChI
InChI=1S/C13H21NO.ClH/c1-7-8(2)10(4)13(12(14)6-15)11(5)9(7)3;/h12,15H,6,14H2,1-5H3;1H/t12-;/m1./s1
InChIKey
PWAGMKXMQSXFSN-UTONKHPSSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
71.39
TPSA
46.25

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.64
Consensus LogP
2.54
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us