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68208-17-3 molecular structure
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3-amino-3-(3-methylphenyl)propanoic acid

ChemBase ID: 35918
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
C(C(=O)O)C(c1cc(ccc1)C)N
Canonical SMILES:
OC(=O)CC(c1cccc(c1)C)N
InChI:
InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChIKey:
HMLYKNGYKKJNLC-UHFFFAOYSA-N

Cite this record

CBID:35918 http://www.chembase.cn/molecule-35918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(3-methylphenyl)propanoic acid
IUPAC Traditional name
3-amino-3-(3-methylphenyl)propanoic acid
Synonyms
3-Amino-3-(3-methylphenyl)propanoic acid
CAS Number
68208-17-3
MDL Number
MFCD01871312
PubChem SID
160999225
PubChem CID
2764298

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.145562  H Acceptors
H Donor LogD (pH = 5.5) -0.8906579 
LogD (pH = 7.4) -0.8766029  Log P -0.8761195 
Molar Refractivity 50.0268 cm3 Polarizability 19.64838 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
210 - 212 °C expand Show data source
219 - 221°C expand Show data source
Hydrophobicity(logP)
-1.156 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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