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CAS 144600-09-9 (2S)-2-AMINO-3-(4-TERT-BUTYLPHENYL)PROPAN-1-OL molecular structure lightbox
CAS RN: 144600-09-9

(2S)-2-AMINO-3-(4-TERT-BUTYLPHENYL)PROPAN-1-OL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260418 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS144600-09-9
  • Purity/Analytical Methods: >99.0%
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144600-09-9 / (2S)-2-amino-3-(4-tert-butylphenyl)propan-1-ol

Standard CAS: 144600-09-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144600-09-9
Multi CAS
No
Molecular Formula
C13H21NO
Molecular Weight
207.310000
Exact Mass
207.162314
SMILES
CC(C)(C)C1=CC=C(C=C1)C[C@@H](CO)N
InChI
InChI=1S/C13H21NO/c1-13(2,3)11-6-4-10(5-7-11)8-12(14)9-15/h4-7,12,15H,8-9,14H2,1-3H3/t12-/m0/s1
InChIKey
YEGLJTBUJZHJCW-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
63.91
TPSA
46.25

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
2.3
Consensus LogP
1.93
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately 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)
-2.67

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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