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64090-98-8 molecular structure
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(2S)-2-amino-3-(pyridin-3-yl)propanoic acid

ChemBase ID: 77371
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
N[C@@H](Cc1cnccc1)C(=O)O
Canonical SMILES:
OC(=O)[C@H](Cc1cccnc1)N
InChI:
InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1
InChIKey:
DFZVZEMNPGABKO-ZETCQYMHSA-N

Cite this record

CBID:77371 http://www.chembase.cn/molecule-77371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(pyridin-3-yl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(pyridin-3-yl)propanoic acid
Synonyms
(2S)-2-amino-3-(pyridin-3-yl)propanoic acid
(2R)-2-Amino-3-(pyridin-3-yl)propionic acid
3-(Pyridin-3-yl)-D-alanine
3-Aza-D-phenylalanine
(2R)-2-Amino-3-(pyridin-3-yl)propanoic acid
(S)-2-Amino-3-(3-pyridyl)propionic acid
3′-Aza-L-phenylalanine
3-(3-Pyridyl)-L-alanine
(S)-2-氨基-3-(3-吡啶基)丙酸
3′-氮杂-L-苯丙氨酸
3-(3-吡啶基)-L-丙氨酸
CAS Number
64090-98-8
70702-47-5
MDL Number
MFCD00079673
MFCD00079676
Beilstein Number
4351583
PubChem SID
24890057
162042244
PubChem CID
152953

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 152953 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7772903  H Acceptors
H Donor LogD (pH = 5.5) -2.4048216 
LogD (pH = 7.4) -2.4068496  Log P -2.4033532 
Molar Refractivity 42.9594 cm3 Polarizability 17.006207 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-3.053 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C8H10N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 94814 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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