(S)-1-N-Cbz-Pipecolinic acid

HCID 688345

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Basic information

CAS: 28697-11-2
Standard SMILES: O=C(O)[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIKey: ZSAIHAKADPJIGN-LBPRGKRZSA-N
Molecular formula: C14H17NO4
Average molar mass: 263.29 g/mol
Monoisotopic mass: 263.11575802

Names & identifiers

Preferred name: (S)-1-N-Cbz-Pipecolinic acid
IUPAC: (2S)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
English name: (L)-N-(BENZYLOXYCARBONYL)PIPECOLIC ACID
Molecular formula: C14H17NO4
Molecular weight: 263.29

Names & synonyms

(S)-1-N-Cbz-Pipecolinic acidDTXSID30350883RefChem:1051142DTXCID7030195028697-11-2MFCD01863645(l)-n-cbz-pipecolic acid(S)-(-)-1-Cbz-2-piperidinecarboxylic acid(2S)-1-[(BENZYLOXY)CARBONYL]PIPERIDINE-2-CARBOXYLIC ACID(2S)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acidN-Cbz-(S)-2-piperidinecarboxylic acid(S)-1-N-Cbz-Pipecolinicacid

Show more names

Z-HomoPro-OHZ-D-PIP-OHZ-D-PIPECOLIC ACIDZ-D-PIPECOLINIC ACIDCbz-L-Pipecolic acidN-Cbz-L-pipecolic acid(-)-N-CBZ-L-PIPECOLINIC ACIDN-Cbz-S-2-Piperidinecarboxylic aci

(S)-(-)-1-N-Cbz-pipecolinic acidCbz-PipCbz-HoPro-OHZ-(L)-PipOHSCHEMBL630208(2S)-1-benzyloxycarbonylpiperidine-2-carboxylic acidCHEMBL5307855(s)-(-)-N-cbz-pipecolic acid

Database identifiers

CAS: 28697-11-2
PubChem CID: 688345
DTXSID: DTXSID30350883
ChEMBL: CHEMBL5307855
Nikkaji: J2.484.797G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 325

Physicochemical properties

Melting point: 111 · 111-115 °C(lit.)
Boiling point: 443.9 · 443.9±45.0 °C(Predicted)
Density: 1.265 · 1.265
storage temp.: 2 · 2-8°C
pka: 4.01 · 4.01±0.20(Predicted)
Appearance: White to off-white Solid
optical activity: 22 · [α]22/D 59°, c = 2 in acetic acid
InChI: 1S/C14H17NO4/c16-13(17)12-8-4-5-9-15(12)14(18)19-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,17)/t12-/m0/s1
InChIKey: ZSAIHAKADPJIGN-LBPRGKRZSA-N
SMILES: OC(=O)[C@@H]1CCCCN1C(=O)OCc2ccccc2
CAS DataBase Reference: 28697 · 28697-11-2(CAS DataBase Reference)
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-38-37-36
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3