Home > Compound List > Compound details
7146-15-8 molecular structure
click picture or here to close

methyl (2R)-2-amino-3-methylbutanoate hydrochloride

ChemBase ID: 69393
Molecular Formular: C6H14ClNO2
Molecular Mass: 167.63386
Monoisotopic Mass: 167.07130637
SMILES and InChIs

SMILES:
C(=O)([C@@H](C(C)C)N)OC.Cl
Canonical SMILES:
COC(=O)[C@@H](C(C)C)N.Cl
InChI:
InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m1./s1
InChIKey:
KUGLDBMQKZTXPW-NUBCRITNSA-N

Cite this record

CBID:69393 http://www.chembase.cn/molecule-69393.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2R)-2-amino-3-methylbutanoate hydrochloride
IUPAC Traditional name
methyl (2R)-2-amino-3-methylbutanoate hydrochloride
Synonyms
H-D-Val-OMe.HCl
D-Valine methyl ester hydrochloride
(R)-Methyl 2-amino-3-methylbutanoate hydrochloride
D-缬氨酸甲酯盐酸盐
D-缬氨酸甲酯 盐酸盐
CAS Number
7146-15-8
EC Number
230-454-7
MDL Number
MFCD00237309
Beilstein Number
3912091
PubChem SID
24890040
162035119
PubChem CID
11984198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11984198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4914988  LogD (pH = 7.4) 0.113204986 
Log P 0.45467797  Molar Refractivity 34.262 cm3
Polarizability 14.082125 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 170°C dec. expand Show data source
Optical Rotation
[α]20/D -15.5±2°, c = 2% in H2O expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (AT) expand Show data source
95+% expand Show data source
99% expand Show data source
Linear Formula
(CH3)2CHCH(NH2)COOCH3 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 94665 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle