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CAS 20846-38-2 3-IODO-DL-PHENYLALANINE molecular structure lightbox
CAS RN: 20846-38-2

3-IODO-DL-PHENYLALANINE

  • Product code: SSC-097992
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 20846-38-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

20846-38-2 / 2-amino-3-(3-iodophenyl)propanoic acid

Standard CAS: 20846-38-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20846-38-2
Multi CAS
No
Molecular Formula
C9H10INO2
Molecular Weight
291.090000
Exact Mass
290.975630
SMILES
C1=CC(=CC(=C1)I)CC(C(=O)O)N
InChI
InChI=1S/C9H10INO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChIKey
BABTYIKKTLTNRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.47
TPSA
63.32

LogP / Solubility

WLOGP
1.25
MLOGP
1.11
XLogP3
-0.9
Consensus LogP
0.49
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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