Basic information
- CAS
6306-52-1- Standard SMILES
COC(=O)[C@@H](N)C(C)C.Cl- InChIKey
KUGLDBMQKZTXPW-JEDNCBNOSA-N- Molecular formula
- C6H14ClNO2
- Average molar mass
- 167.63 g/mol
- Monoisotopic mass
- 167.07130637
Names & identifiers
- Preferred name
- Methyl valinate hydrochloride
- IUPAC
- methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
- English name
- L-Valine methyl ester hydrochloride
- Molecular formula
- C6H13NO2.ClH
- Molecular weight
- 167.63
Names & synonyms
Methyl valinate hydrochlorideMethyl valinate HClDTXSID60212389EINECS 228-620-9NSC 197198NSC 22920RefChem:818117DTXCID10134880228-620-9L-Valine methyl ester hydrochloride6306-52-1H-Val-OMe.HCl
Show more names
L-2-AMINOISOVALERIC ACID METHYL ESTER HYDROCHLORIDEVAL-OME.HCLVALINE-OME HCLL-Valine Methylester Hcl 98%L-METHYL VALINATE HYDROCHLORIDE
(s)-methyl 2-amino-3-methylbutanoate hydrochloridemethyl l-valinate hydrochlorideh-val-ome hclh-l-val-ome hcll-valine methyl ester hclvaline methyl ester hydrochlorideMFCD00012497Val-OMe Hydrochloride
Database identifiers
- CAS
6306-52-1- PubChem CID
- 111190
- DTXSID
DTXSID60212389- ChEMBL
CHEMBL1221961- EC Number
- 228-620-9
Properties
Computed structural properties
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 101
Physicochemical properties
- Melting point
- 171 · 171-173 °C(lit.)
- alpha
- 15.5 · 15.5 º (C=2,H2O 24 ºC)
- refractive index
- 15.5 ° · 15.5 ° (C=2, H2O)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Crystalline Powder
- color
- White
- optical activity
- 15 °, · [α]/D +15°, c = 2 in H2O
- BRN
- 3594960 · 3594960
- Stability
- Stable. Incompatible with strong oxidizing agents.
- Major Application
- peptide synthesis
- InChI
- InChI=1/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/s3
- InChIKey
- KUGLDBMQKZTXPW-NUBCRITNSA-N
- SMILES
- [C@H](N)(C(C)C)C(=O)OC.Cl |&1:0,r|
- CAS DataBase Reference
- 6306 · 6306-52-1(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29224995
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesL-Valine Methyl Ester Hydrochloride is used in the synthesis of Valaciclovir (V085000), the L-Valine ester prodrug of Acyclovir (A192400), orally active acyclic nucleoside with inhibitory activity towards several herpes viruses. Antiviral.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
Related reactions
112 records
Compound notes
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