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250666-02-5 molecular structure
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(2S)-2-amino-2-(2H-1,3-benzodioxol-5-yl)acetic acid

ChemBase ID: 809202
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
[C@@H](C(=O)O)(c1cc2c(OCO2)cc1)N
Canonical SMILES:
OC(=O)[C@H](c1ccc2c(c1)OCO2)N
InChI:
InChI=1S/C9H9NO4/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8H,4,10H2,(H,11,12)/t8-/m0/s1
InChIKey:
VFERSVITJKMHLM-QMMMGPOBSA-N

Cite this record

CBID:809202 http://www.chembase.cn/molecule-809202.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-2-(2H-1,3-benzodioxol-5-yl)acetic acid
IUPAC Traditional name
(S)-amino(2H-1,3-benzodioxol-5-yl)acetic acid
Synonyms
(S)-AMINO-BENZO[1,3]DIOXOL-5-YL-ACETIC ACID
CAS Number
250666-02-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27494 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27494 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2939125  H Acceptors
H Donor LogD (pH = 5.5) -1.85038 
LogD (pH = 7.4) -1.867954  Log P -1.8502715 
Molar Refractivity 46.1282 cm3 Polarizability 18.581963 Å3
Polar Surface Area 81.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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