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70702-47-5 molecular structure
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(2R)-2-amino-3-(pyridin-3-yl)propanoic acid

ChemBase ID: 77370
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-/m1/s1
InChIKey:
DFZVZEMNPGABKO-SSDOTTSWSA-N

Cite this record

CBID:77370 http://www.chembase.cn/molecule-77370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(pyridin-3-yl)propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-(pyridin-3-yl)propanoic acid
Synonyms
3-(Pyridin-3-yl)-L-alanine
3-[(2S)-2-Amino-2-carboxyethyl]pyridine
3-Aza-L-phenylalanine
(2S)-2-Amino-3-(pyridin-3-yl)propanoic acid
(2R)-2-amino-3-(pyridin-3-yl)propanoic acid
3-(3-PYRIDYL)-D-ALANINE
3′-Aza-D-phenylalanine
3-(3-Pyridyl)-D-alanine
CAS Number
70702-47-5
64090-98-8
MDL Number
MFCD00079673
MFCD00079676
Beilstein Number
4351584
PubChem SID
24888065
162042243
PubChem CID
1268144

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)
Solubility
1 M HCl: soluble10 mg/mL, clear, colorless expand Show data source
Melting Point
248-252(dec.)°C expand Show data source
Hydrophobicity(logP)
-3.053 expand Show data source
Storage Warning
Irritant/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
95% expand Show data source
98% expand Show data source
Impurities
≤0.5% water expand Show data source
Empirical Formula (Hill Notation)
C8H10N2O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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