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CAS 1171047-31-6 2,6-DIMETHOXY-BENZAMIDINE HCL molecular structure lightbox
CAS RN: 1171047-31-6

2,6-DIMETHOXY-BENZAMIDINE HCL

  • Product code: SSC-016944
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1171047-31-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1171047-31-6 / 2,6-dimethoxybenzenecarboximidamide;hydrochloride

2,6-DIMETHOXY-BENZAMIDINE HYDROCHLORIDE | 2,6-DIMETHOXYBENZIMIDAMIDE HYDROCHLORIDE | 2,6-Dimethoxy-benzamidine HCl

Standard CAS: 1171047-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1171047-31-6
Multi CAS
No
Molecular Formula
C9H13ClN2O2
Molecular Weight
216.660000
Exact Mass
216.066555
SMILES
COC1=C(C(=CC=C1)OC)C(=N)N.Cl
InChI
InChI=1S/C9H12N2O2.ClH/c1-12-6-4-3-5-7(13-2)8(6)9(10)11;/h3-5H,1-2H3,(H3,10,11);1H
InChIKey
DTTQMRUMYMSHDY-UHFFFAOYSA-N
Synonyms
2,6-DIMETHOXY-BENZAMIDINE HYDROCHLORIDE 2,6-DIMETHOXYBENZIMIDAMIDE HYDROCHLORIDE 2,6-Dimethoxy-benzamidine HCl MFCD04114428 2,6-dimethoxybenzenecarboximidamide;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.81
TPSA
68.33

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
1.41
Consensus LogP
1.35
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-3.04

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
1.5

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