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CAS 1380782-27-3 T2-aminoalcohol hydrochloride molecular structure lightbox
CAS RN: 1380782-27-3

T2-aminoalcohol hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260629 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1380782-27-3
  • Purity/Analytical Methods: >99.0%
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1380782-27-3 / 4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol

Standard CAS: 1380782-27-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1380782-27-3
Multi CAS
No
Molecular Formula
C15H15I2NO3
Molecular Weight
511.090000
Exact Mass
510.914140
SMILES
C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](CO)N)I
InChI
InChI=1S/C15H15I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-7,10,19-20H,5,8,18H2/t10-/m0/s1
InChIKey
NKOSKXJRVWVXRI-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
98.82
TPSA
75.71

LogP / Solubility

WLOGP
3.26
MLOGP
2.9
XLogP3
3.1
Consensus LogP
3.09
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.53

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
3

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