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71420-95-6 molecular structure
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2-[3-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]acetic acid

ChemBase ID: 39257
Molecular Formular: C14H19NO4
Molecular Mass: 265.30496
Monoisotopic Mass: 265.13140809
SMILES and InChIs

SMILES:
C(=O)(Cc1cc(ccc1)CNC(=O)OC(C)(C)C)O
Canonical SMILES:
OC(=O)Cc1cccc(c1)CNC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-9-11-6-4-5-10(7-11)8-12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKey:
KMXLLJZRUTZTMA-UHFFFAOYSA-N

Cite this record

CBID:39257 http://www.chembase.cn/molecule-39257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]acetic acid
IUPAC Traditional name
(3-{[(tert-butoxycarbonyl)amino]methyl}phenyl)acetic acid
Synonyms
Boc-(3-aminomethylphenyl)acetic acid
2-(3-(((tert-Butoxycarbonyl)amino)methyl)phenyl)acetic acid
CAS Number
71420-95-6
MDL Number
MFCD06656429
PubChem SID
161002564
PubChem CID
2755930

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2755930 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9822445  H Acceptors
H Donor LogD (pH = 5.5) 0.70232415 
LogD (pH = 7.4) -0.9403055  Log P 2.22886 
Molar Refractivity 70.712 cm3 Polarizability 27.492897 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
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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