Basic information
- CAS
130309-33-0- Standard SMILES
O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21- InChIKey
LIRBCUNCXDZOOU-HSZRJFAPSA-N- Molecular formula
- C25H21NO4
- Average molar mass
- 399.4 g/mol
- Monoisotopic mass
- 399.14705815
Names & identifiers
- Preferred name
- (3R)-2-(((9H-fluoren-9-yl)methoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
- IUPAC
- (3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
- English name
- N-Fmoc-D-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
- Molecular formula
- C25H21NO4
- Molecular weight
- 399.44
Names & synonyms
Show more names
Database identifiers
- CAS
130309-33-0- PubChem CID
- 978342
- UNII
- FA95P6EJC7
- EC Number
- 811-735-9
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 629
Physicochemical properties
- Melting point
- 160 · 160-164 °C
- Boiling point
- 522.37 °C · 522.37°C (rough estimate)
- Density
- 1.239 · 1.2390 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 3.82 · 3.82±0.20(Predicted)
- color
- White to off-white
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C25H21NO4/c27-24(28)23-13-16-7-1-2-8-17(16)14-26(23)25(29)30-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13-15H2,(H,27,28)/t23-/m1/s1
- InChIKey
- LIRBCUNCXDZOOU-HSZRJFAPSA-N
- SMILES
- C1C2=C(C=CC=C2)C[C@H](C(O)=O)N1C(OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)=O
- CAS DataBase Reference
- 130309 · 130309-33-0(CAS DataBase Reference)
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 271 · P271-P280
- Hazard Codes
- Xi
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29334900 · 29334900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
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
Safety data
- wgk
- 3
- hs_code
- 29334900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271-P280
Chemistry & industry
Applications
UsesFmoc-D-Tic-OH, is an amino acid derivative used in peptide chemistry.
Suppliers100 total
Related reactions
Compound notes
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