N-Benzyloxycarbonyl-beta-alanine
Basic information
- CAS
2304-94-1- Standard SMILES
O=C(O)CCNC(=O)OCc1ccccc1- InChIKey
GEVGRLPYQJTKKS-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- N-Benzyloxycarbonyl-beta-alanine
- IUPAC
- 3-(phenylmethoxycarbonylamino)propanoic acid
- English name
- Carbobenzyloxy-beta-alanine
- Molecular formula
- C11H13NO4
- Molecular weight
- 223.23
Names & synonyms
2304-94-1N-Cbz-beta-alanineN-Benzyloxycarbonyl-beta-alanine3-(benzyloxycarbonylamino)propanoic acidN-Carbobenzoxy-beta-alanineN-Cbz-.beta.-alanine7HUM5U2LG6N-carbobenzyloxy-beta-alaninecarbobenzoxy-beta-alanineEINECS 218-967-4NSC-17161NSC-28943
Show more names
Z-β-Ala-OHCbz-β-Ala-OHZ-BETA-ALA-OHN-Cbz-β-alanineN-Cbz-b-alanineZ- SS ALACbz-β-AlaZ-Beta-AlaZ-SS-ALA-OHZ-B-ALANINE
N-(Benzyloxycarbonyl)-.beta.-alanineNSC-6578423-(benzyloxycarbonylamino)propionic acidDTXSID70177596CARBOBENZOXY-.BETA.-ALANINEN-CARBOBENZOXY-.BETA.-ALANINEN-CARBOBENZOYL-.BETA.-ALANINENSC 17161
Database identifiers
- CAS
2304-94-1- PubChem CID
- 75313
- DTXSID
DTXSID70177596- UNII
- 7HUM5U2LG6
- EC Number
- 218-967-4
- Nikkaji
- J208.192J
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Melting point
- 100 · 100-105°C
- Boiling point
- 435.9 · 435.9±38.0 °C(Predicted)
- Density
- 1.249 · 1.249±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 4.45 · 4.45±0.10(Predicted)
- form
- Powder
- color
- White
- BRN
- 1882542 · 1882542
- InChIKey
- GEVGRLPYQJTKKS-UHFFFAOYSA-N
- CAS DataBase Reference
- 2304 · 2304-94-1(CAS DataBase Reference)
- FDA UNII
- 7 HUM5U2LG6 · 7HUM5U2LG6
- Comptox DTXSID
- 70177596 · DTXSID70177596
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 2
- hs_code
- 2924299090
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-39
- hazard_class
- IRRITANT
- Hazard statements
- H302-H318
- Precautionary statements
- P280i-P310a-P280-P305+P351+P338
Chemistry & industry
Applications
UsesN-Carbobenzoxy-β-alanine has been utilized for various synthesis applications including palladium-catalyzed asymmetric allylation ofβ-diketones, branched linker that can increase the potency of doxorubicin immunoconjugates, and diacridines that intercalate nucleic acids and inhibit DNA synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
66 records
Compound notes
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