CAS RN: 102562-86-7
3-AMINOMETHYL-BENZAMIDE
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS102562-86-7
- Purity/Analytical Methods: >99.0%
102562-86-7 / 3-(aminomethyl)benzamide
3-(aminomethyl)benzamide | DTXSID10435566 | RefChem:275058
Basic Information
CAS
102562-86-7
Multi CAS
No
Molecular Formula
C8H10N2O
Molecular Weight
150.180000
Exact Mass
150.079313
SMILES
C1=CC(=CC(=C1)C(=O)N)CN
InChI
InChI=1S/C8H10N2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H2,10,11)
InChIKey
HYHLWVJLJXARGY-UHFFFAOYSA-N
Synonyms
3-(aminomethyl)benzamide
DTXSID10435566
RefChem:275058
DTXCID60386392
821-713-0
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.85
TPSA
69.11
LogP / Solubility
WLOGP
0.24
MLOGP
0.21
XLogP3
-0.3
Consensus LogP
0.05
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.08
Class (SILICOS-IT)
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)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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