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CAS 1394138-46-5 (R)-1-phenylethanamine (S)-2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate molecular structure lightbox
CAS RN: 1394138-46-5

(R)-1-phenylethanamine (S)-2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate

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Batchno.20251111 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1394138-46-5
  • Purity/Analytical Methods: >99.0%
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1394138-46-5 / 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid;(1R)-1-phenylethanamine

Standard CAS: 1394138-46-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394138-46-5
Multi CAS
No
Molecular Formula
C18H21NO4
Molecular Weight
315.400000
Exact Mass
315.147058
SMILES
C[C@H](C1=CC=CC=C1)N.C1[C@H](C2=C(O1)C=C(C=C2)O)CC(=O)O
InChI
InChI=1S/C10H10O4.C8H11N/c11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7;1-7(9)8-5-3-2-4-6-8/h1-2,4,6,11H,3,5H2,(H,12,13);2-7H,9H2,1H3/t6-;7-/m11/s1
InChIKey
DCLWRXYFJCMXEE-XTFNENAJSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
87.64
TPSA
92.78

LogP / Solubility

WLOGP
3.05
MLOGP
2.7
XLogP3
3.05
Consensus LogP
2.93
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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