Basic information
- CAS
23434-96-0- Standard SMILES
COC(=O)C(N)Cc1ccc(Cl)cc1- InChIKey
FBHPVOLRIXZZMD-UHFFFAOYSA-N- Molecular formula
- C10H12ClNO2
- Average molar mass
- 213.66 g/mol
- Monoisotopic mass
- 213.0556563
Overview
RN given refers to parent cpd without isomeric designation
Names & identifiers
- Preferred name
- Phenylalanine, 4-chloro-, methyl ester
- IUPAC
- methyl 2-amino-3-(4-chlorophenyl)propanoate
- English name
- methyl 4-chloro-3-phenylalaninate
- Molecular formula
- C10H12ClNO2
- Molecular weight
- 213.66
Names & synonyms
23434-96-0Phenylalanine, 4-chloro-, methyl esterp-Chlorophenylalanine methyl ester4-Chlorophenylalanine methyl esterALANINE, 3-(p-CHLOROPHENYL)-, METHYL ESTERZA5R0QT27XH69/17RefChem:929049para-chlorophenylalanine methyl esterMethyl 2-amino-3-(4-chlorophenyl)propanoate4-chloro-dl-phenylalanine methyl esterCCRIS 8841
Show more names
α-Amino-4-chlorobenzenepropanoic acid methyl ester3-(4-Chlorophenyl)-2-aminopropionic acid methyl ester3-(4-Chlorophenyl)-2-aminopropanoic acid methyl ester2-Amino-3-(4-chlorophenyl)propionic acid methyl ester1-(4-chloro-3-(2,2,2-trifluoroethoxy)phenyl)ethan-1-amine
Methyl 4-chloro-3-phenylalaninateEINECS 245-661-8UNII-ZA5R0QT27XBRN 3032592methyl2-amino-3-(4-chlorophenyl)propanoateLopac0_000311Methyl 4-chlorophenylalaninateSCHEMBL2734777
Database identifiers
- CAS
23434-96-0- PubChem CID
- 26532
- DTXSID
DTXSID00946090- ChEMBL
CHEMBL1354719- UNII
- ZA5R0QT27X
- EC Number
- 245-661-8
- Nikkaji
- J55.185F
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- Boiling point
- 296.3 · 296.3±25.0 °C(Predicted)
- Density
- 1.222 · 1.222±0.06 g/cm3(Predicted)
- pka
- 6.95 · 6.95±0.33(Predicted)
- form
- powder
- InChI
- 1S/C10H12ClNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3
- InChIKey
- FBHPVOLRIXZZMD-UHFFFAOYSA-N
- SMILES
- ClC1=CC=C(CC(C(OC)=O)N)C=C1
- FDA UNII
- 5 R0QT27X · ZA5R0QT27X
- UNSPSC Code
- 12352101 · 12352101
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in mouse: 1640mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 intraperitoneal in mouse: 1640mg/kg
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Suppliers13 total
常州琬瑶生物科技有限公司051989185693 15312551983 · [email protected]
苏州岚云医药科技有限公司2332782371 · [email protected]
北京蓝博特科技有限公司010-56330744 18310155299 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海相辉医药科技有限公司[email protected]
河北博新生物科技有限公司19131160546 · [email protected]
上海玉函化工有限公司021-61469567 13774476675 · [email protected]
江苏洪珉药业有限公司18221292452 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
湖北偕丰医药科技有限公司2383948258 19172820304 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
5 records
Compound notes
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