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34840-85-2 molecular structure
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3-amino-3-(3,4-dimethoxyphenyl)propanoic acid

ChemBase ID: 11227
Molecular Formular: C11H15NO4
Molecular Mass: 225.2411
Monoisotopic Mass: 225.10010797
SMILES and InChIs

SMILES:
C(C(=O)O)C(c1cc(c(cc1)OC)OC)N
Canonical SMILES:
COc1cc(ccc1OC)C(CC(=O)O)N
InChI:
InChI=1S/C11H15NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)
InChIKey:
FGCXSFRGPCUBPW-UHFFFAOYSA-N

Cite this record

CBID:11227 http://www.chembase.cn/molecule-11227.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
IUPAC Traditional name
3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
Synonyms
3-Amino-3-(3,4-dimethoxyphenyl)propionic acid
3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid
3-Amino-3-(3,4-dimethoxyphenyl)propionic acid
beta-Amino-3,4-dimethoxyhydrocinnamic acid
3-AMINO-3-(3,4-DIMETHOXY-PHENYL)-PROPIONIC ACID
3-氨基-3-(3,4-二甲氧基苯基)丙酸
CAS Number
34840-85-2
34841-09-3
MDL Number
MFCD00735172
PubChem SID
24880543
160974534
PubChem CID
597182

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4187524  H Acceptors
H Donor LogD (pH = 5.5) -1.7070764 
LogD (pH = 7.4) -1.7058325  Log P -1.704857 
Molar Refractivity 57.912 cm3 Polarizability 22.955393 Å3
Polar Surface Area 81.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
217 °C expand Show data source
223 °C (dec.)(lit.) expand Show data source
223(dec)°C expand Show data source
223°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
(H3CO)2C6H3CH(NH2)CH2CO2H expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 573426 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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