3-Methoxybenzylamine

HCID 21156

Basic information

CAS
5071-96-5
Standard SMILES
COc1cccc(CN)c1
InChIKey
GRRIMVWABNHKBX-UHFFFAOYSA-N
Molecular formula
C8H11NO
Average molar mass
137.18 g/mol
Monoisotopic mass
137.08406397

Names & identifiers

Preferred name
3-Methoxybenzylamine
IUPAC
(3-methoxyphenyl)methanamine
English name
3-Methoxybenzylamine
Molecular formula
C8H11NO
Molecular weight
137.18

Names & synonyms

3-Methoxybenzylamine5071-96-51-(3-methoxyphenyl)methanamineBenzenemethanamine, 3-methoxy-EINECS 225-779-6NSC 162042BRN 1447182DTXSID101987654-13-00-01704 (Beilstein Handbook Reference)RefChem:94635DTXCID70121256Benzenemethanamine, 3-methoxy-(9CI)
Show more names
3-KetobutanolJB061MethoxybenzylamineRARECHEM AL BW 01603-Methoxybezylamine3-methoxybenzyamineMonensin Impurity 6
225-779-6GRRIMVWABNHKBX-UHFFFAOYSA-NInChI=1/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1Hm-Methoxybenzylamine(3-Methoxyphenyl)methanamineMFCD000081153-methoxybenzyl amine(3-methoxyphenyl)methylamine

Database identifiers

CAS
5071-96-5
PubChem CID
21156
DTXSID
DTXSID10198765
ChEMBL
CHEMBL468622
EC Number
225-779-6
Nikkaji
J41.839K

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
35.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
10

Physicochemical properties

Boiling point
140 °C/37 · 140 °C/37 mmHg (lit.)
Density
1.072 g/mL · 1.072 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.547(lit.)
Flash point
230 °F · >230 °F
storage temp.
2 · under inert gas (nitrogen or Argon) at 2–8 °C
form
clear liquid

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (87.2%)

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
rtecs
DP5550000
ridadr
UN 2735 8/PG 3
hs_code
29222990
risk_code
36/37/38-20/21/22-22

Chemistry & industry

Applications · 2 items

Uses3-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 pla smin inhibitory activity as well as weak inhibition of the essential bacterial cell division protein FtsZ

Uses3-Methoxybenzylamine was used in the preparation of 6-substituted purines.

Preparation methods · 1 item

PreparationPdNPore (2.7 mg, 5 mol%) catalyst and ammonia borane complex (30.86 mg, 1 mmol) were added to a mesoporous reactor. Methanol (3 mL) was added under nitrogen purging, followed by the substrate m-methoxybenzonitrile (58.5 mg, 0.5 mmol). The reactor was placed in an oil bath and reacted at 50 °C for 12 h. The mixture was then purified by column chromatography (silica gel, 200-300 mesh; developing solvent: ethyl acetate:methanol = 2:1) to obtain 65.4 mg of 3-methoxybenzylamine, with a yield of 95%.

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
怀化宝华生物科技有限公司0519-82698292 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

147 records

Compound notes

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