(3-methoxyphenyl)methanamine

• ChemBase ID: 70145
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: NCc1cc(ccc1)OC
• Canonical SMILES: NCc1cccc(c1)OC
• InChI: InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3
• InChIKey: GRRIMVWABNHKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxyphenyl)methanamine
• IUPAC Traditional name: (3-methoxyphenyl)methanamine
• Synonyms: m-Methoxybenzylamine; (3-Methoxyphenyl)methanamine; 1-[3-(Methyloxy)phenyl]methanamine; 3-Methoxybenzenemethanamine; NSC 162042; [(3-Methoxyphenyl)methyl]amine; [[3-(Methyloxy)phenyl]methyl]amine; m-Methoxybenzylamine; 3-Methoxybenzylamine; 3-(Aminomethyl)anisole; (3-methoxyphenyl)methylamine; 3-(Aminomethyl)phenyl methyl ether; 3-Methoxybenzylamine 97%; 3-Methoxybenzylamine; 3-甲氧基苄胺; 3-甲氧基苯甲胺

Database IDs

• CAS Number: 5071-96-5
• EC Number: 225-779-6
• MDL Number: MFCD00008115
• Beilstein Number: 1447182
• PubChem SID: 24849839; 162035870
• PubChem CID: 21156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0394537
• LogD (pH = 7.4): -1.0473943
• Log P: 0.941343
• Molar Refractivity: 40.9946 cm^3
• Polarizability: 16.220829 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C/37 mmHg(lit.); 230-231°C; 230-231°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.066; 1.072 g/mL at 25 °C(lit.); 1.7
• Refractive Index: 1.5470; n20/D 1.547(lit.)

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon; IRRITANT
• RTECS: DP5550000
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-36/37/38; 34
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: 95+%; 98%; 98+%
• Linear Formula: CH3OC6H4CH2NH2

DETAILS

Sigma Aldrich - 159891

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - M261045

3-Methoxybenzylamine is a 3-methoxy derivative of benzylamine. 3-Methoxybenzylamine is one the the metabolites detected in urine after metabolism of dopamine analogues. 3-Methoxybenzylamine showed plasmin inhibitory activity as well as weak inhibition of

REFERENCES

• Goodwin, B.L. et al.: Xenobiotica, 24, 129 (1994)
• Landmann, H.: Haematol. Supp., 1, 169 (1994)
• Czaplewski, L. et al.: Bioorg. Med. Chem. Lett., 19, 524 (1994)