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CAS 1132079-01-6 1132079-01-6 molecular structure lightbox
CAS RN: 1132079-01-6

1132079-01-6

  • Product code: SSC-013392
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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: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 6
  • 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 1132079-01-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g -- 1 In Stock Beijing Inquiry
0.05g >95% 1 In Stock Beijing Inquiry
0.1g -- 1 In Stock Shenzhen Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g -- 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g -- 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1132079-01-6 / [(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine;hydrochloride

(3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methanamine hydrochloride | MFCD28038688 | (3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine;hydrochloride

Standard CAS: 1132079-01-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1132079-01-6
Multi CAS
Yes
Molecular Formula
C11H16ClNO2
Molecular Weight
229.700000
Exact Mass
229.086956
SMILES
COC1=C(C=C2[C@H](CC2=C1)CN)OC.Cl
InChI
InChI=1S/C11H15NO2.ClH/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2;/h4-5,8H,3,6,12H2,1-2H3;1H/t8-;/m1./s1
InChIKey
UWGJJMDXKWGAED-DDWIOCJRSA-N
Synonyms
(3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methanamine hydrochloride MFCD28038688 (3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine;hydrochloride NSC-268229 3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-methanamine Hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.29
TPSA
44.48

LogP / Solubility

WLOGP
1.72
MLOGP
1.52
XLogP3
1.72
Consensus LogP
1.65
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.9

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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