Basic information
- CAS
42854-62-6- Standard SMILES
C[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1- InChIKey
NWOPHJSSBMABBD-QRPNPIFTSA-N- Molecular formula
- C17H21NO5S
- Average molar mass
- 351.4 g/mol
- Monoisotopic mass
- 351.11404394
Names & identifiers
- Preferred name
- L-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
- IUPAC
- benzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acid
- English name
- L-Alanine benzyl ester 4-toluenesulfonate
- Molecular formula
- C17H21NO5S
- Molecular weight
- 351.42
Names & synonyms
RefChem:794805L-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)L-Alanine benzyl ester p-toluenesulfonate saltL-Alanine benzyl ester 4-toluenesulfonateL-Alanine Benzyl Ester p-ToluenesulfonateL-Alanine benzyl ester tosylateH-Ala-obzl.tosohMFCD00066143(S)-Benzyl 2-aminopropanoate 4-methylbenzenesulfonateH-Ala-OBzl.Tos-OHbenzyl (2S)-2-aminopropanoate;4-methylbenzenesulfonic acidC17H21NO5S
Show more names
L-Ala-OBzl·TosOHALANINE-OBZL P-TOSYLATED-Ala-Obzl.HclH-ALA-OBZL TOSL-Ala-OBzl·TosL-ALA-OBZL TSOHL-ALA-OBEL.TSOHH-ALA-OBZL TOSOHH-L-Ala-OBzl*Tos
AC-14337L-Alaninebenzylesterp-toluenesulfonatesalt4-methylbenzenesulfonate;[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]azaniumBENZYL L-ALANINATE 4-METHYLBENZENESULFONATEH-ALA-OBZL P-TOSYLATEH-D-ALA-OBZL P-TOSYLATED-Alanine benzyl ester p-toluenesulfonate saltH-D-Ala-OBlz. Tos
Database identifiers
- CAS
42854-62-6- PubChem CID
- 2802424
- DTXSID
DTXSID901351473
Properties
Computed structural properties
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 371
Physicochemical properties
- Melting point
- 112 · 112-116 °C
- alpha
- -5 · -5 º (c=3% in methanol)
- refractive index
- -5 ° · -5.0 ° (C=3, MeOH)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO, Methanol
- form
- Solid
- color
- White
- optical activity
- 20 · [α]20/D 5.0±0.5°, c = 3% in methanol
- BRN
- 3586474 · 3586474
- Major Application
- peptide synthesis
- InChI
- InChI=1/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/s3
- InChIKey
- NWOPHJSSBMABBD-JNODIIHCNA-N
- SMILES
- C1(S(=O)(=O)O)=CC=C(C)C=C1.C1(=CC=CC=C1)COC(=O)[C@@H](N)C |&1:21,r|
- CAS DataBase Reference
- 42854 · 42854-62-6(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-44-35-28-26-7-4
- WGK Germany
- 3 · 3
- HS Code
- 29224999 · 29224999
- Storage Class
- 11 · 11 - Combustible Solids
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29224999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25-44-35-28-26-7-4
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesA benzoxazine derivatives as modulators of chemokine receptors for treatment of inflammatory and immunoregulatory diseases.
Upstream & downstream products
Upstream raw materials
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]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hong Kong Tiansheng New Material Trading Co., Ltd+8617320695765 · [email protected]
Hangzhou Go Top Peptide Biotech0571-88211921 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
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成都傲飞生物化学品有限责任公司+86-028-60911900 13540204019 · [email protected]
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Related reactions
5 records
Compound notes
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