[email protected]
CAS 20704-71-6 2-AMINO-3-(4-HYDROXY-3,5-DIIODOPHENYL)PROPANOIC ACID HYDRATE molecular structure lightbox
CAS RN: 20704-71-6

2-AMINO-3-(4-HYDROXY-3,5-DIIODOPHENYL)PROPANOIC ACID HYDRATE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260627 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20704-71-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

20704-71-6 / (2S)-2-amino-3-(3,5-diiodophenyl)propanoic acid

Standard CAS: 20704-71-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20704-71-6
Multi CAS
No
Molecular Formula
C9H9I2NO2
Molecular Weight
416.980000
Exact Mass
416.872270
SMILES
C1=C(C=C(C=C1I)I)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H9I2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
InChIKey
KXKMQPXOODBCQI-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
71.19
TPSA
63.32

LogP / Solubility

WLOGP
1.85
MLOGP
1.65
XLogP3
-0.2
Consensus LogP
1.1
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.95

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
2

Customers Also Viewed

Get In Touch

Contact Us