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94-14-4 molecular structure
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2-methylpropyl 4-aminobenzoate

ChemBase ID: 106825
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
CC(C)COC(=O)c1ccc(N)cc1
Canonical SMILES:
CC(COC(=O)c1ccc(cc1)N)C
InChI:
InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3
InChIKey:
PUYOAVGNCWPANW-UHFFFAOYSA-N

Cite this record

CBID:106825 http://www.chembase.cn/molecule-106825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpropyl 4-aminobenzoate
IUPAC Traditional name
isobutyl p-aminobenzoate
Synonyms
ISOBUTYL p-AMINOBENZOATE
isobutyl 4-aminobenzoate
CAS Number
94-14-4
PubChem SID
162093465
PubChem CID
7176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3911643  LogD (pH = 7.4) 2.3920882 
Log P 2.3921  Molar Refractivity 56.5279 cm3
Polarizability 21.409348 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05201562 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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