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516-06-3 molecular structure
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2-amino-3-methylbutanoic acid

ChemBase ID: 85635
Molecular Formular: C5H11NO2
Molecular Mass: 117.14634
Monoisotopic Mass: 117.0789786
SMILES and InChIs

SMILES:
O=C(C(N)C(C)C)O
Canonical SMILES:
NC(C(=O)O)C(C)C
InChI:
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
InChIKey:
KZSNJWFQEVHDMF-UHFFFAOYSA-N

Cite this record

CBID:85635 http://www.chembase.cn/molecule-85635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-methylbutanoic acid
IUPAC Traditional name
α-aminoisovaleric acid, DL-
valin
Synonyms
DL-Valine
DL-2-Amino-3-methylbutanoic acid
DL-α-Aminoisovaleric acid
DL-VALINE
DL-2-Aminoisovaleric acid
(+/-)-2-Amino-3-methylbutyric acid
(±)-α-Aminoisovaleric acid
2-Amino-3-methylbutanoic acid
(±)-α-氨基异戊酸
DL-2-氨基-3-甲基丁酸
DL-缬氨酸
CAS Number
516-06-3
72-18-4
EC Number
208-220-0
MDL Number
MFCD00004267
Beilstein Number
506689
Merck Index
149909
PubChem SID
24890032
162072751
24900691
24901710
PubChem CID
1182
FEMA ID
3444
Flavis Number
17.023

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7172735  H Acceptors
H Donor LogD (pH = 5.5) -1.9534721 
LogD (pH = 7.4) -1.9554411  Log P -1.9531364 
Molar Refractivity 29.4929 cm3 Polarizability 12.004493 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
295 °C (dec.)(lit.) expand Show data source
295-297°C expand Show data source
295-300(subl.)°C expand Show data source
ca 296°C subl. expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
YV9355500 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97% expand Show data source
≥97% (TLC) expand Show data source
≥99.0% (NT) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
NI expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
(CH3)2CHCH(NH2)COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02103229 external link
Crystalline
Purity: 99%
MP Biomedicals - 02194768 external link
Cell Culture Reagent
Crystalline
Purity: 99%
Sigma Aldrich - W344400 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum
Sigma Aldrich - 94640 external link
Packaging
25, 100, 500 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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