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CAS 114843-08-2 3-Amino-1-phenylpropan-1-ol oxalate molecular structure lightbox
CAS RN: 114843-08-2

3-Amino-1-phenylpropan-1-ol oxalate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260317 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS114843-08-2
  • Purity/Analytical Methods: >99.0%
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114843-08-2 / 3-amino-1-phenylpropan-1-ol;oxalic acid

3-Amino-1-phenylpropan-1-ol oxalate | MFCD29905488 | Benzyl alcohol, alpha-(2-aminoethyl)-, oxalate (6CI)

Standard CAS: 114843-08-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114843-08-2
Multi CAS
Yes
Molecular Formula
C11H15NO5
Molecular Weight
241.240000
Exact Mass
241.095023
SMILES
C1=CC=C(C=C1)C(CCN)O.C(=O)(C(=O)O)O
InChI
InChI=1S/C9H13NO.C2H2O4/c10-7-6-9(11)8-4-2-1-3-5-8;3-1(4)2(5)6/h1-5,9,11H,6-7,10H2;(H,3,4)(H,5,6)
InChIKey
UDOSHWIDUCMPHW-UHFFFAOYSA-N
Synonyms
3-Amino-1-phenylpropan-1-ol oxalate MFCD29905488 Benzyl alcohol, alpha-(2-aminoethyl)-, oxalate (6CI) 3-amino-1-phenylpropan-1-ol;oxalic acid 3-Amino-1-phenylpropan-1-oloxalate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
60.34
TPSA
120.85

LogP / Solubility

WLOGP
0.22
MLOGP
0.2
XLogP3
0.22
Consensus LogP
0.21
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.03

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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