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133170-58-8 molecular structure
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(2R)-2-amino-3-methylbutanamide hydrochloride

ChemBase ID: 141772
Molecular Formular: C5H13ClN2O
Molecular Mass: 152.62252
Monoisotopic Mass: 152.07164073
SMILES and InChIs

SMILES:
CC(C)[C@H](C(=O)N)N.Cl
Canonical SMILES:
N[C@@H](C(=O)N)C(C)C.Cl
InChI:
InChI=1S/C5H12N2O.ClH/c1-3(2)4(6)5(7)8;/h3-4H,6H2,1-2H3,(H2,7,8);1H/t4-;/m1./s1
InChIKey:
XFCNYSGKNAWXFL-PGMHMLKASA-N

Cite this record

CBID:141772 http://www.chembase.cn/molecule-141772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-methylbutanamide hydrochloride
IUPAC Traditional name
(2R)-2-amino-3-methylbutanamide hydrochloride
Synonyms
(R)-2-Amino-3-methylbutanamide hydrochloride
D-Valinamide hydrochloride
(R)-2-AMino-3-MethylbutanaMide hydrochloride
D-Valinamide hydrochloride
(R)-2-氨基-3-甲基丁酰胺 盐酸盐
D-缬氨酰胺 盐酸盐
CAS Number
133170-58-8
MDL Number
MFCD00270619
Beilstein Number
5759926
PubChem SID
162236006
PubChem CID
53486046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53486046 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.633099  H Acceptors
H Donor LogD (pH = 5.5) -3.2248063 
LogD (pH = 7.4) -1.6460075  Log P -0.4981587 
Molar Refractivity 31.3151 cm3 Polarizability 12.678941 Å3
Polar Surface Area 69.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D -26±1.5°, c = 1% in H2O 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
95+% expand Show data source
96.5-103.5% (AT) expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C5H12N2O · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 690325 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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