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CAS 139879-21-3 4-amino- L-Phenylalanine, dihydrochloride molecular structure lightbox
CAS RN: 139879-21-3

4-amino- L-Phenylalanine, dihydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260424 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS139879-21-3
  • Purity/Analytical Methods: >99.0%
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139879-21-3 / (2S)-2-amino-3-(4-aminophenyl)propanoic acid;dihydrochloride

Standard CAS: 139879-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139879-21-3
Multi CAS
No
Molecular Formula
C9H14Cl2N2O2
Molecular Weight
253.120000
Exact Mass
252.043233
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)N.Cl.Cl
InChI
InChI=1S/C9H12N2O2.2ClH/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;;/h1-4,8H,5,10-11H2,(H,12,13);2*1H/t8-;;/m0../s1
InChIKey
WHIVGCGPZWTJOQ-JZGIKJSDSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
64.67
TPSA
89.34

LogP / Solubility

WLOGP
1.07
MLOGP
0.95
XLogP3
1.07
Consensus LogP
1.03
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51

Drug-likeness / Medicinal Chemistry

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

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