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1072901-47-3 molecular structure
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3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylbenzoic acid

ChemBase ID: 38829
Molecular Formular: C23H19NO4
Molecular Mass: 373.40126
Monoisotopic Mass: 373.13140809
SMILES and InChIs

SMILES:
c1(c(cccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)C
Canonical SMILES:
O=C(Nc1cccc(c1C)C(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C23H19NO4/c1-14-15(22(25)26)11-6-12-21(14)24-23(27)28-13-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-12,20H,13H2,1H3,(H,24,27)(H,25,26)
InChIKey:
PZBXPHGPGVUOMO-UHFFFAOYSA-N

Cite this record

CBID:38829 http://www.chembase.cn/molecule-38829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylbenzoic acid
IUPAC Traditional name
3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylbenzoic acid
Synonyms
Fmoc-3-amino-2-methylbenzoic acid
CAS Number
1072901-47-3
MDL Number
MFCD01861304
PubChem SID
161002136
PubChem CID
22569039

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 22569039 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8145947  H Acceptors
H Donor LogD (pH = 5.5) 3.4990418 
LogD (pH = 7.4) 1.9315223  Log P 5.1871424 
Molar Refractivity 107.8544 cm3 Polarizability 41.6359 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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