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CAS 102880-53-5 N-methyl-1-(1-methyl-1H-benzo[d]imidazol-2-yl)methanamine dihydrochloride molecular structure lightbox
CAS RN: 102880-53-5

N-methyl-1-(1-methyl-1H-benzo[d]imidazol-2-yl)methanamine dihydrochloride

  • Product code: SSC-004236
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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 102880-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

102880-53-5 / N-methyl-1-(1-methylbenzimidazol-2-yl)methanamine;dihydrochloride

methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine dihydrochloride | methyl((1-methyl-1H-1,3-benzodiazol-2-yl)methyl)amine dihydrochloride | RefChem:818179

Standard CAS: 102880-53-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102880-53-5
Multi CAS
No
Molecular Formula
C10H15Cl2N3
Molecular Weight
248.150000
Exact Mass
247.064303
SMILES
CNCC1=NC2=CC=CC=C2N1C.Cl.Cl
InChI
InChI=1S/C10H13N3.2ClH/c1-11-7-10-12-8-5-3-4-6-9(8)13(10)2;;/h3-6,11H,7H2,1-2H3;2*1H
InChIKey
XIFKUDUTVDGTAF-UHFFFAOYSA-N
Synonyms
methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine dihydrochloride methyl((1-methyl-1H-1,3-benzodiazol-2-yl)methyl)amine dihydrochloride RefChem:818179 965-380-0 N-Methyl-1-(1-methyl-1H-benzimidazol-2-yl)methanamine dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.97
TPSA
29.85

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.14
Consensus LogP
2.06
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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