Basic information
- CAS
19436-52-3- Standard SMILES
CC(=O)N[C@H](C)C(=O)O- InChIKey
KTHDTJVBEPMMGL-GSVOUGTGSA-N- Molecular formula
- C5H9NO3
- Average molar mass
- 131.13 g/mol
- Monoisotopic mass
- 131.05824315
Names & identifiers
- Preferred name
- N-acetyl-D-alanine
- IUPAC
- (2R)-2-acetamidopropanoic acid
- English name
- Ac-D-Ala-OH
- Molecular formula
- C5H9NO3
- Molecular weight
- 131.13
Names & synonyms
N-Acetyl-D-alanine19436-52-3Acetyl-D-AlanineD-Alanine, N-acetyl-IIE41SBQ9LEINECS 243-066-8UNII-IIE41SBQ9LALANINE, N-ACETYL-, D-(R)-(+)-N-ACETYLALANINENSC 203819NSC-203819RefChem:162588
Show more names
Ac-D-AlaAC-D-ALANINEN-Ac-D-Ala-OH(R)-N-Acetylalanine
243-066-8Ac-D-Ala-OH(R)-2-Acetamidopropanoic acid(2R)-2-acetamidopropanoic acidMFCD00063133N-acetyl-d-ala(R)-2-Acetylamino-propionic acidN-Acetyl D-alanine
Database identifiers
- CAS
19436-52-3- PubChem CID
- 132213
- DTXSID
DTXSID101315865- ChEMBL
CHEMBL143309- UNII
- IIE41SBQ9L
- EC Number
- 243-066-8
- Nikkaji
- J231.857A
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 132
Physicochemical properties
- Melting point
- 125 °C · 125 °C
- Boiling point
- 369.7 · 369.7±25.0 °C(Predicted)
- Density
- 1.17 · 1.170
- storage temp.
- -20 °C · -20°C
- solubility
- 1 % · Soluble in water or 1% acetic acid
- pka
- 3.69 · 3.69±0.10(Predicted)
- form
- Solid
- color
- White to off-white
- Water Solubility
- Slightly soluble in water.
- InChI
- 1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m1/s1
- InChIKey
- KTHDTJVBEPMMGL-VKHMYHEASA-N
- SMILES
- C[C@@H](NC(C)=O)C(O)=O
- LogP
- -1.638 · -1.638 (est)
- FDA UNII
- 41 SBQ9L · IIE41SBQ9L
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 26 · NA.26
- Symbol(GHS)
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 50% (1 of 2) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)
Safety data
- wgk
- 3
- hs_code
- 2922498590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
Chemistry & industry
Applications
UsesN-Acetyl-D-alanine may be used with other D-aminoacylated amino acids as a substrate for the identification, differentiation and characterization of D-aminoacylase(s)/amidohydrolase(s). N-acetyl-D-alanine may be used to study aglycon pocket specific binding on vancomycin.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
江苏生康迈翔科技有限公司18217475093 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Hangzhou Go Top Peptide Biotech0571-88211921 · [email protected]
Related reactions
3 records
Compound notes
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