Basic information
- CAS
58816-69-6- Standard SMILES
CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1- InChIKey
BEZXGSZPWXRHIN-INIZCTEOSA-N- Molecular formula
- C18H18N2O5
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.12157168
Names & identifiers
- Preferred name
- Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
- IUPAC
- ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
- English name
- SB 297006
- Molecular formula
- C18H18N2O5
- Molecular weight
- 342.35
Names & synonyms
58816-69-6SB 297006SB297006SB-297006Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate(S)-Ethyl 2-benzamido-3-(4-nitrophenyl)propanoateCHEMBL284954MFCD19690954ethyl (S)-2-benzamido-3-(4-nitrophenyl)propanoateN-benzoyl-4-nitro-L-phenylalanine, ethyl esterL-Phenylalanine, N-benzoyl-4-nitro-, ethyl esterorb1221566
Show more names
CS-2882SB297006, 10 mM in DMSOSB 297006, CCR3 antagonistN-Benzoyl-4-nitroaniline ethyl esterN-Benzoyl-4-nitro-L-phenylalanine ethyl esterethyl (2S)-2-(benzoylaMino)-3-(4-nitrophenyl)propanoateinhibit,Inhibitor,CCR,SB297006,CC chemokine receptor,SB-297006
orb1302665SCHEMBL3936094BEZXGSZPWXRHIN-INIZCTEOSA-NDTXSID001382184EX-A2738BDBM50100041AKOS024458038AKOS040758614
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 463
Experimental & physicochemical properties
LogP2.79
Physicochemical properties
- Melting point
- 121 °C · 121 °C
- Boiling point
- 573 · 573.0±45.0 °C(Predicted)
- Density
- 1.257 · 1.257±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- 15 mg/mL · DMSO: ≥15mg/mL
- pka
- 12.84 · 12.84±0.46(Predicted)
- form
- powder to crystal
- color
- white to tan
- optical activity
- -60 to · [α]/D -60 to -78° in ethanol (c=1)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H400
- Precautionary statements
- 273 · P273
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 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
- 3
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 2924.29.7790
- risk_code
- 22-50
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 61
- Hazard statements
- H302-H400
- Precautionary statements
- P273
Chemistry & industry
Applications
UsesSB 297006 is a potent and selective CCR3 antagonist.
Suppliers55 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
InvivoChem中国13549236410 · [email protected]
学研惠（武汉）科技有限公司15727060112 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
ChemeGen 中国18818260767 · [email protected]
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA
Related reactions
2 records
Compound notes
Loading…