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927801-51-2 molecular structure
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3-(4-{[(tert-butoxy)carbonyl]amino}phenyl)benzoic acid

ChemBase ID: 89592
Molecular Formular: C18H19NO4
Molecular Mass: 313.34776
Monoisotopic Mass: 313.13140809
SMILES and InChIs

SMILES:
OC(=O)c1cc(ccc1)c1ccc(cc1)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)Nc1ccc(cc1)c1cccc(c1)C(=O)O
InChI:
InChI=1S/C18H19NO4/c1-18(2,3)23-17(22)19-15-9-7-12(8-10-15)13-5-4-6-14(11-13)16(20)21/h4-11H,1-3H3,(H,19,22)(H,20,21)
InChIKey:
ZBRGFWLFMFHGGR-UHFFFAOYSA-N

Cite this record

CBID:89592 http://www.chembase.cn/molecule-89592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-{[(tert-butoxy)carbonyl]amino}phenyl)benzoic acid
IUPAC Traditional name
3-{4-[(tert-butoxycarbonyl)amino]phenyl}benzoic acid
Synonyms
4'-[(tert-Butoxycarbonyl)amino]biphenyl-3-carboxylic acid
4'-[(tert-Butoxycarbonyl)amino]-3-carboxybiphenyl
3-{4-[(tert-Butoxycarbonyl)amino]phenyl}benzoic acid
4'-Amino-[1,1'-biphenyl]-3-carboxylic acid, N-BOC protected
4'-(tert-Butoxycarbonylamino)biphenyl-3-carboxylic acid
4'-(Boc-amino)biphenyl-3-carboxylic acid
4'-(Boc-胺)联苯-3-甲酸
CAS Number
927801-51-2
MDL Number
MFCD09055096
PubChem SID
162076465
PubChem CID
53218487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53218487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.998827  H Acceptors
H Donor LogD (pH = 5.5) 2.6784074 
LogD (pH = 7.4) 1.0292718  Log P 4.1890154 
Molar Refractivity 88.7426 cm3 Polarizability 34.686443 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
TSCA Listed
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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