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5071-96-5 molecular structure
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(3-methoxyphenyl)methanamine

ChemBase ID: 70145
Molecular Formular: C8H11NO
Molecular Mass: 137.17904
Monoisotopic Mass: 137.08406398
SMILES and InChIs

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

Cite this record

CBID:70145 http://www.chembase.cn/molecule-70145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0394537  LogD (pH = 7.4) -1.0473943 
Log P 0.941343  Molar Refractivity 40.9946 cm3
Polarizability 16.220829 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
140 °C/37 mmHg(lit.) expand Show data source
230-231°C expand Show data source
230-231°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.066 expand Show data source
1.072 g/mL at 25 °C(lit.) expand Show data source
1.7 expand Show data source
Refractive Index
1.5470 expand Show data source
n20/D 1.547(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
Corrosive/Air Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
RTECS
DP5550000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2735 expand Show data source
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-36/37/38 expand Show data source
34 expand Show data source
Safety Statements
26 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2735 8/PG 3 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OC6H4CH2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 159891 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - M261045 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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