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CAS 1391444-61-3 (2R)-2-AMINO-2-[4-(TERT-BUTYL)PHENYL]ETHAN-1-OL HCL molecular structure lightbox
CAS RN: 1391444-61-3

(2R)-2-AMINO-2-[4-(TERT-BUTYL)PHENYL]ETHAN-1-OL HCL

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4 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250822 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260302 100mg Out of stock Inquiry
Batchno.20260204 1g Out of stock Inquiry
Batchno.20250818 250mg Out of stock Inquiry
  • Product code: starshine_CAS1391444-61-3
  • Purity/Analytical Methods: >99.0%
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1391444-61-3 / (2R)-2-amino-2-(4-tert-butylphenyl)ethanol;hydrochloride

Standard CAS: 1391444-61-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391444-61-3
Multi CAS
No
Molecular Formula
C12H20ClNO
Molecular Weight
229.740000
Exact Mass
229.123342
SMILES
CC(C)(C)C1=CC=C(C=C1)[C@H](CO)N.Cl
InChI
InChI=1S/C12H19NO.ClH/c1-12(2,3)10-6-4-9(5-7-10)11(13)8-14;/h4-7,11,14H,8,13H2,1-3H3;1H/t11-;/m0./s1
InChIKey
XZLMNRBNEGHVNB-MERQFXBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.4
TPSA
46.25

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2.4
Consensus LogP
2.3
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.42

Drug-likeness / Medicinal Chemistry

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

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