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: 1g, 5g, 10g, 25g, 100g
- Available purity: ≥97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥97% | 5 In Stock | Beijing | Inquiry |
| 10g | ≥97% | 3 In Stock | Shanghai | Inquiry |
| 25g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
100-81-2 / (3-methylphenyl)methanamine
3-Methylbenzylamine | m-Methylbenzylamine | Benzenemethanamine, 3-methyl-
Basic Information
CAS
100-81-2
Multi CAS
No
Molecular Formula
C8H11N
Molecular Weight
121.180000
Exact Mass
121.089149
SMILES
CC1=CC(=CC=C1)CN
InChI
InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3
InChIKey
RGXUCUWVGKLACF-UHFFFAOYSA-N
Synonyms
3-Methylbenzylamine
m-Methylbenzylamine
Benzenemethanamine, 3-methyl-
1-(3-methylphenyl)methanamine
Benzylamine, m-methyl-
Physical Properties
Physical Description
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.07
TPSA
26.02
LogP / Solubility
WLOGP
1.45
MLOGP
1.27
XLogP3
1.3
Consensus LogP
1.34
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-2.43
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)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
