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CAS 2703941-87-9 1,4-Benzodioxin-6-methanamine, 2,3-dihydro-α-methyl-, hydrochloride (1:1), (αS)- molecular structure lightbox
CAS RN: 2703941-87-9

1,4-Benzodioxin-6-methanamine, 2,3-dihydro-α-methyl-, hydrochloride (1:1), (αS)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2703941-87-9
  • Purity/Analytical Methods: >99.0%
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2703941-87-9 / (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine;hydrochloride

Standard CAS: 2703941-87-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2703941-87-9
Multi CAS
No
Molecular Formula
C10H14ClNO2
Molecular Weight
215.670000
Exact Mass
215.071306
SMILES
C[C@@H](C1=CC2=C(C=C1)OCCO2)N.Cl
InChI
InChI=1S/C10H13NO2.ClH/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9;/h2-3,6-7H,4-5,11H2,1H3;1H/t7-;/m0./s1
InChIKey
VSVIXBOCIIALFF-FJXQXJEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.28
TPSA
44.48

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
1.9
Consensus LogP
1.82
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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