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CAS 221346-31-2 L-PHENYLALANINE-3,3-D2 molecular structure lightbox
CAS RN: 221346-31-2

L-PHENYLALANINE-3,3-D2

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250426 100mg In stock Inquiry
Batchno.20250528 25mg In stock Inquiry
Batchno.20251022 5mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250922 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS221346-31-2
  • Purity/Analytical Methods: >99.0%
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221346-31-2 / (2S)-2-amino-3,3-dideuterio-3-phenylpropanoic acid

Standard CAS: 221346-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221346-31-2
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
167.200000
Exact Mass
167.091532
SMILES
[2H]C([2H])(C1=CC=CC=C1)[C@@H](C(=O)O)N
InChI
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i6D2
InChIKey
COLNVLDHVKWLRT-RAEURDQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.76
TPSA
63.32

LogP / Solubility

WLOGP
0.64
MLOGP
0.56
XLogP3
-1.5
Consensus LogP
-0.1
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
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)
-3.27

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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