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253677-29-1 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-5-chlorobenzoic acid

ChemBase ID: 38779
Molecular Formular: C12H14ClNO4
Molecular Mass: 271.69686
Monoisotopic Mass: 271.06113561
SMILES and InChIs

SMILES:
c1(cc(ccc1NC(=O)OC(C)(C)C)Cl)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)Nc1ccc(cc1C(=O)O)Cl
InChI:
InChI=1S/C12H14ClNO4/c1-12(2,3)18-11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey:
SWJIXFKVVPTMPQ-UHFFFAOYSA-N

Cite this record

CBID:38779 http://www.chembase.cn/molecule-38779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-5-chlorobenzoic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]-5-chlorobenzoic acid
Synonyms
Boc-2-amino-5-chlorobenzoic acid
2-TERT-BUTOXYCARBONYLAMINO-5-CHLORO-BENZOIC ACID
CAS Number
253677-29-1
MDL Number
MFCD02682158
PubChem SID
161002086
PubChem CID
1516393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1516393 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0171008  H Acceptors
H Donor LogD (pH = 5.5) 0.6988689 
LogD (pH = 7.4) -0.32669324  Log P 3.1458344 
Molar Refractivity 68.4112 cm3 Polarizability 25.72724 Å3
Polar Surface Area 75.63 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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