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CAS 1213689-86-1 (2R)-2-AMINO-2-[2-(METHYLETHYL)PHENYL]ETHAN-1-OL molecular structure lightbox
CAS RN: 1213689-86-1

(2R)-2-AMINO-2-[2-(METHYLETHYL)PHENYL]ETHAN-1-OL

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250616 100mg Out of stock Inquiry
Batchno.20260319 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20260329 1g Out of stock Inquiry
Batchno.20251007 250mg Out of stock Inquiry
  • Product code: starshine_CAS1213689-86-1
  • Purity/Analytical Methods: >99.0%
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1213689-86-1 / (2R)-2-amino-2-(2-propan-2-ylphenyl)ethanol

Standard CAS: 1213689-86-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213689-86-1
Multi CAS
No
Molecular Formula
C11H17NO
Molecular Weight
179.260000
Exact Mass
179.131014
SMILES
CC(C)C1=CC=CC=C1[C@H](CO)N
InChI
InChI=1S/C11H17NO/c1-8(2)9-5-3-4-6-10(9)11(12)7-13/h3-6,8,11,13H,7,12H2,1-2H3/t11-/m0/s1
InChIKey
KGRGRVGAAGZGCB-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.55
TPSA
46.25

LogP / Solubility

WLOGP
1.8
MLOGP
1.58
XLogP3
1.3
Consensus LogP
1.56
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.53

Drug-likeness / Medicinal Chemistry

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

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