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104974-44-9 molecular structure
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(2R)-2-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

ChemBase ID: 141201
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
c1ccc2c(c1)CC[C@@](C2)(C(=O)O)N
Canonical SMILES:
OC(=O)[C@@]1(N)CCc2c(C1)cccc2
InChI:
InChI=1S/C11H13NO2/c12-11(10(13)14)6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7,12H2,(H,13,14)/t11-/m1/s1
InChIKey:
CDULPPOISZOUTK-LLVKDONJSA-N

Cite this record

CBID:141201 http://www.chembase.cn/molecule-141201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
IUPAC Traditional name
(2R)-2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid
Synonyms
(R)-2-Amino-1,2,3,4-tetrahydro-2-naphthoic acid
(R)-2-Aminotetralin-2-carboxylic acid
(R)-2-Amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
(R)-2-氨基四氢萘-2-羧酸
(R)-2-氨基-1,2,3,4-四氢-2-萘甲酸
(R)-2-氨基-1,2,3,4-四氢萘-2-羧酸
CAS Number
104974-44-9
MDL Number
MFCD09751758
PubChem SID
24885076
162235436
PubChem CID
6993178

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
670383 external link Add to cart Please log in.
Data Source Data ID
PubChem 6993178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3531716  H Acceptors
H Donor LogD (pH = 5.5) -0.62453204 
LogD (pH = 7.4) -0.6261965  Log P -0.62440926 
Molar Refractivity 52.9916 cm3 Polarizability 20.838615 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)
Optical Rotation
[α]/D -4.7±0.5°, c = 0.5 in 0.3% HCl expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
Optical Purity
ee: ≥98% expand Show data source
Impurities
≤10% water expand Show data source
Empirical Formula (Hill Notation)
C11H13NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 670383 external link
Packaging
100, 500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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