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102638-45-9 molecular structure
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tert-butyl 3-(aminomethyl)benzoate

ChemBase ID: 52928
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
c1ccc(cc1CN)C(=O)OC(C)(C)C
Canonical SMILES:
NCc1cccc(c1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h4-7H,8,13H2,1-3H3
InChIKey:
HALKLPHYNWBHPB-UHFFFAOYSA-N

Cite this record

CBID:52928 http://www.chembase.cn/molecule-52928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(aminomethyl)benzoate
IUPAC Traditional name
tert-butyl 3-(aminomethyl)benzoate
Synonyms
tert-Butyl 3-(aminomethyl)benzoate
CAS Number
102638-45-9
MDL Number
MFCD08275208
PubChem SID
162057691
PubChem CID
19851353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 19851353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.79987717  LogD (pH = 7.4) 0.33150208 
Log P 2.1564507  Molar Refractivity 60.3623 cm3
Polarizability 23.635632 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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