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68790-38-5 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}benzoic acid

ChemBase ID: 38788
Molecular Formular: C12H15NO4
Molecular Mass: 237.2518
Monoisotopic Mass: 237.10010797
SMILES and InChIs

SMILES:
c1(ccccc1NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)Nc1ccccc1C(=O)O
InChI:
InChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
InChIKey:
BYGHHEDJDSLEKK-UHFFFAOYSA-N

Cite this record

CBID:38788 http://www.chembase.cn/molecule-38788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}benzoic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]benzoic acid
Synonyms
2-(Boc-amino)benzoic acid
N-Boc-anthranilic acid
Boc-2-Abz-OH
2-Aminobenzoic acid, BOC protected
Boc-2-Abz-OH
2-{[(tert-butoxy)carbonyl]amino}benzoic acid
2-(叔丁氧羰基氨基)苯甲酸
N-Boc-邻氨基苯甲酸
CAS Number
68790-38-5
MDL Number
MFCD00151862
Beilstein Number
2848891
PubChem SID
24849271
161002095
PubChem CID
4087778

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2036295  H Acceptors
H Donor LogD (pH = 5.5) 0.26790687 
LogD (pH = 7.4) -0.9030136  Log P 2.5417898 
Molar Refractivity 63.6064 cm3 Polarizability 23.795532 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153-156 °C (dec.) expand Show data source
154 - 156°C expand Show data source
Hydrophobicity(logP)
3.461 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (T) expand Show data source
95% expand Show data source
Linear Formula
(CH3)3CO2CNHC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15297 external link
Packaging
10 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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