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35005-25-5 molecular structure
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propan-2-yl 3-aminobenzoate

ChemBase ID: 307849
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
C(=O)(c1cc(N)ccc1)OC(C)C
Canonical SMILES:
CC(OC(=O)c1cccc(c1)N)C
InChI:
InChI=1S/C10H13NO2/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3-7H,11H2,1-2H3
InChIKey:
OLNWTCOHKOKNJU-UHFFFAOYSA-N

Cite this record

CBID:307849 http://www.chembase.cn/molecule-307849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 3-aminobenzoate
IUPAC Traditional name
isopropyl 3-aminobenzoate
Synonyms
isopropyl 3-aminobenzoate
CAS Number
35005-25-5
MDL Number
MFCD07601158

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9200433  LogD (pH = 7.4) 1.9211655 
Log P 1.9211798  Molar Refractivity 51.9511 cm3
Polarizability 19.569237 Å3 Polar Surface Area 52.32 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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