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CAS 1017467-28-5 1-(3,4-Dimethoxyphenyl)cyclobutanamine molecular structure lightbox
CAS RN: 1017467-28-5

1-(3,4-Dimethoxyphenyl)cyclobutanamine

  • Product code: SSC-002722
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1017467-28-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Beijing Inquiry
0.25g ≥95% 3 In Stock Hong Kong Inquiry
1g ≥95% 3 In Stock Shenzhen Inquiry

1017467-28-5 / 1-(3,4-dimethoxyphenyl)cyclobutan-1-amine

1-(3,4-Dimethoxyphenyl)cyclobutanamine | MFCD09903936 | 1-(3,4-dimethoxyphenyl)cyclobutan-1-amine

Standard CAS: 1017467-28-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1017467-28-5
Multi CAS
No
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
SMILES
COC1=C(C=C(C=C1)C2(CCC2)N)OC
InChI
InChI=1S/C12H17NO2/c1-14-10-5-4-9(8-11(10)15-2)12(13)6-3-7-12/h4-5,8H,3,6-7,13H2,1-2H3
InChIKey
ZHWFCLITMZZRGG-UHFFFAOYSA-N
Synonyms
1-(3,4-Dimethoxyphenyl)cyclobutanamine MFCD09903936 1-(3,4-dimethoxyphenyl)cyclobutan-1-amine AC2699 AKOS009320701

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.26
TPSA
44.48

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
1.1
Consensus LogP
1.65
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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