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112914-13-3 molecular structure
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{4-[(4-fluorophenyl)methyl]morpholin-2-yl}methanamine

ChemBase ID: 67277
Molecular Formular: C12H17FN2O
Molecular Mass: 224.2745832
Monoisotopic Mass: 224.13249139
SMILES and InChIs

SMILES:
N1(CC(OCC1)CN)Cc1ccc(cc1)F
Canonical SMILES:
NCC1OCCN(C1)Cc1ccc(cc1)F
InChI:
InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)8-15-5-6-16-12(7-14)9-15/h1-4,12H,5-9,14H2
InChIKey:
JHSPPBBJOLKJDH-UHFFFAOYSA-N

Cite this record

CBID:67277 http://www.chembase.cn/molecule-67277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(4-fluorophenyl)methyl]morpholin-2-yl}methanamine
IUPAC Traditional name
{4-[(4-fluorophenyl)methyl]morpholin-2-yl}methanamine
Synonyms
[4-(4-Fluorobenzyl)morpholin-2-yl]methylamine
2-(Aminomethyl)-4-(4-fluorobenzyl)morpholine
4-[(4-Fluorophenyl)methyl]-2-morpholinemethanamine
2-Aminomethyl-4-(4-fluorobenzyl)morpholine
(4-(4-Fluorobenzyl)morpholin-2-yl)methanamine
2-Aminomethy-4-(4-fluorobenzyl)morpholine
CAS Number
112914-13-3
MDL Number
MFCD06658145
PubChem SID
162033013
PubChem CID
10242735

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2095985  LogD (pH = 7.4) -0.91019607 
Log P 1.1016273  Molar Refractivity 61.5116 cm3
Polarizability 24.044128 Å3 Polar Surface Area 38.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Clear Pale Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon/Air Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A616180 external link
Mosapride intermediate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kato, S., et al.: Chem. Pharm. Bull., 44, 1484 (1996)
  • • Nageswara R., et al.: J. Pharm. Biomed. Anal., 36, 759 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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