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CAS 1037163-76-0 [3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine molecular structure lightbox
CAS RN: 1037163-76-0

[3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine

  • Product code: SSC-005322
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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 1037163-76-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g >95% 1 In Stock Shenzhen Inquiry

1037163-76-0 / [3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methanamine

[3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine | (3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl)methanamine | RefChem:400214

Standard CAS: 1037163-76-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1037163-76-0
Multi CAS
No
Molecular Formula
C11H12FN3
Molecular Weight
205.230000
Exact Mass
205.101526
SMILES
CC1=NC=CN1C2=C(C=C(C=C2)CN)F
InChI
InChI=1S/C11H12FN3/c1-8-14-4-5-15(8)11-3-2-9(7-13)6-10(11)12/h2-6H,7,13H2,1H3
InChIKey
VMEUQOMHWNIZJN-UHFFFAOYSA-N
Synonyms
[3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine (3-fluoro-4-(2-methyl-1H-imidazol-1-yl)phenyl)methanamine RefChem:400214 959-600-4 [3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methanamine

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.15
TPSA
43.84

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
1
Consensus LogP
1.45
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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