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231958-04-6 molecular structure
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3-{[(tert-butoxy)carbonyl]amino}-4-methylbenzoic acid

ChemBase ID: 38792
Molecular Formular: C13H17NO4
Molecular Mass: 251.27838
Monoisotopic Mass: 251.11575803
SMILES and InChIs

SMILES:
c1c(ccc(c1NC(=O)OC(C)(C)C)C)C(=O)O
Canonical SMILES:
O=C(Nc1cc(ccc1C)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C13H17NO4/c1-8-5-6-9(11(15)16)7-10(8)14-12(17)18-13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKey:
ITZUJURBEZPZOD-UHFFFAOYSA-N

Cite this record

CBID:38792 http://www.chembase.cn/molecule-38792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(tert-butoxy)carbonyl]amino}-4-methylbenzoic acid
IUPAC Traditional name
3-[(tert-butoxycarbonyl)amino]-4-methylbenzoic acid
Synonyms
Boc-3-amino-4-methylbenzoic acid
3-{[(tert-butoxy)carbonyl]amino}-4-methylbenzoic acid
CAS Number
231958-04-6
MDL Number
MFCD01861378
PubChem SID
161002099
PubChem CID
10634482

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10634482 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1219316  H Acceptors
H Donor LogD (pH = 5.5) 1.6623821 
LogD (pH = 7.4) -0.029813956  Log P 3.0552113 
Molar Refractivity 68.6476 cm3 Polarizability 25.551006 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)
Hydrophobicity(logP)
2.77 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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