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CAS 1195577-03-7 N-((1H-Imidazol-5-Yl)Methyl)-1-Phenylmethanamine Hydrochloride molecular structure lightbox
CAS RN: 1195577-03-7

N-((1H-Imidazol-5-Yl)Methyl)-1-Phenylmethanamine Hydrochloride

  • Product code: SSC-020080
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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 1195577-03-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1195577-03-7 / N-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;hydrochloride

N-((1H-Imidazol-5-yl)methyl)-1-phenylmethanamine hydrochloride | MFCD28992026 | benzyl[(1H-imidazol-5-yl)methyl]amine hydrochloride

Standard CAS: 1195577-03-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1195577-03-7
Multi CAS
No
Molecular Formula
C11H14ClN3
Molecular Weight
223.700000
Exact Mass
223.087625
SMILES
C1=CC=C(C=C1)CNCC2=CN=CN2.Cl
InChI
InChI=1S/C11H13N3.ClH/c1-2-4-10(5-3-1)6-12-7-11-8-13-9-14-11;/h1-5,8-9,12H,6-7H2,(H,13,14);1H
InChIKey
GVPZJVCXAMUPKZ-UHFFFAOYSA-N
Synonyms
N-((1H-Imidazol-5-yl)methyl)-1-phenylmethanamine hydrochloride MFCD28992026 benzyl[(1H-imidazol-5-yl)methyl]amine hydrochloride N-((1H-Imidazol-5-yl)methyl)-1-phenylmethanamine HCl N-(1H-imidazol-5-ylmethyl)-1-phenylmethanamine;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.82
TPSA
40.71

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2.12
Consensus LogP
2.04
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
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)
-2.58

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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