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88831-43-0 molecular structure
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methyl 3-amino-3-phenylpropanoate hydrochloride

ChemBase ID: 251381
Molecular Formular: C10H14ClNO2
Molecular Mass: 215.67666
Monoisotopic Mass: 215.07130637
SMILES and InChIs

SMILES:
C(C(=O)OC)C(c1ccccc1)N.Cl
Canonical SMILES:
COC(=O)CC(c1ccccc1)N.Cl
InChI:
InChI=1S/C10H13NO2.ClH/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H
InChIKey:
GYKTZBZYSKZYDB-UHFFFAOYSA-N

Cite this record

CBID:251381 http://www.chembase.cn/molecule-251381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-3-phenylpropanoate hydrochloride
IUPAC Traditional name
methyl 3-amino-3-phenylpropanoate hydrochloride
Synonyms
methyl 3-amino-3-phenylpropanoate hydrochloride
CAS Number
88831-43-0
MDL Number
MFCD00563398
PubChem SID
164307291
PubChem CID
2834577

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-21852 external link Add to cart Please log in.
Data Source Data ID
PubChem 2834577 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8400514  LogD (pH = 7.4) -0.42646042 
Log P 1.0196714  Molar Refractivity 49.7547 cm3
Polarizability 19.980133 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
124 - 126°C expand Show data source
Hydrophobicity(logP)
1.09 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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