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CAS 56755-22-7 Phenylalanine betaine molecular structure lightbox
CAS RN: 56755-22-7

Phenylalanine betaine

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250903 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS56755-22-7
  • Purity/Analytical Methods: >99.0%
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56755-22-7 / 3-phenyl-2-(trimethylazaniumyl)propanoate

Standard CAS: 56755-22-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56755-22-7
Multi CAS
Yes
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
InChI
InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1
InChIKey
XTFQIRIHLGODFV-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
56.97
TPSA
40.13

LogP / Solubility

WLOGP
0.05
MLOGP
0.05
XLogP3
2.5
Consensus LogP
0.87
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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)
-3.95

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

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