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29909-00-0 molecular structure
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2-amino-3-(2H5)phenyl(2H3)propanoic acid

ChemBase ID: 138702
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
c1ccc(cc1)CC(C(=O)O)N
Canonical SMILES:
NC(C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
InChIKey:
COLNVLDHVKWLRT-UHFFFAOYSA-N

Cite this record

CBID:138702 http://www.chembase.cn/molecule-138702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(2H5)phenyl(2H3)propanoic acid
(2S)-2-amino-3-(2H5)phenyl(2H3)propanoic acid
IUPAC Traditional name
2-amino-3-(2H5)phenyl(2H3)propanoic acid
(2S)-2-amino-3-(2H5)phenyl(2H3)propanoic acid
Synonyms
DL-Phenyl-d5-alanine-2,3,3-d3
L-Phenyl-d5-alanine-2,3,3-d3
DL-苯基-d5-丙氨酸-2,3,3-d3
L-苯基-d5-丙氨酸-2,3,3-d3
CAS Number
29909-00-0
17942-32-4
MDL Number
MFCD00144657
MFCD00190498
PubChem SID
24872529
24872753
162232953
PubChem CID
16213565

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4692297  H Acceptors
H Donor LogD (pH = 5.5) -1.1845678 
LogD (pH = 7.4) -1.1878599  Log P -1.1844385 
Molar Refractivity 45.1163 cm3 Polarizability 17.910604 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
266-267 °C (dec.)(lit.) expand Show data source
270-275 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]25/D -33.0°, c = 1 in H2O expand Show data source
Mass Shift
M+8 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 173.08 by atom % calculation expand Show data source
mol wt 173.16 by atom % calculation expand Show data source
Linear Formula
C6D5CD2CD(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 490148 external link
Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Sigma Aldrich - 492485 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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