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68208-16-2 molecular structure
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3-amino-3-(2-methylphenyl)propanoic acid

ChemBase ID: 35917
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
C(C(c1c(C)cccc1)N)C(=O)O
Canonical SMILES:
OC(=O)CC(c1ccccc1C)N
InChI:
InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChIKey:
GORGZFRGYDIRJA-UHFFFAOYSA-N

Cite this record

CBID:35917 http://www.chembase.cn/molecule-35917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(2-methylphenyl)propanoic acid
IUPAC Traditional name
3-amino-3-(2-methylphenyl)propanoic acid
Synonyms
3-Amino-3-(2-methylphenyl)propanoic acid
CAS Number
68208-16-2
MDL Number
MFCD01871311
PubChem SID
160999224
PubChem CID
2764297

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1494823  H Acceptors
H Donor LogD (pH = 5.5) -0.8907741 
LogD (pH = 7.4) -0.8766708  Log P -0.87613684 
Molar Refractivity 50.0268 cm3 Polarizability 19.648624 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
225 - 227°C expand Show data source
240 - 241 °C expand Show data source
Hydrophobicity(logP)
-1.206 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
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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