Methyl 6-(4-hydroxyanilino)-6-oxohexanoate

HCID 459246

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Basic information

CAS: 1149-26-4
Standard SMILES: COC(=O)CCCCC(=O)Nc1ccc(O)cc1
InChIKey: QYYVGUHQHRXRNA-UHFFFAOYSA-N
Molecular formula: C13H17NO4
Average molar mass: 251.28 g/mol
Monoisotopic mass: 251.11575802

Names & identifiers

Preferred name: Methyl 6-(4-hydroxyanilino)-6-oxohexanoate
IUPAC: methyl 6-(4-hydroxyanilino)-6-oxohexanoate
English name: N-Carbobenzyloxy-L-valine
Molecular formula: C13H17NO4
Molecular weight: 251.28

Names & synonyms

methyl 6-(4-hydroxyanilino)-6-oxohexanoateN-(Benzyloxycarbonyl)valineDTXSID10921535Valine, N-carboxy-, N-benzyl ester, L-methyl 6-(4-hydroxyanilino)-6-oxo-hexanoateMethyl 6-[(4-hydroxyphenyl)amino]-6-oxohexanoate159309-61-2Z-VALCBZ-VAL-OHZ-VAL-OHCBZ-L-VALINECbz-L-Val

Show more names

Z-L-VAL-OH(S)-2-(((benzyloxy)carbonyl)aMino)-3-Methylbutanoic acidZ-L-VALINEN-CBZ-valineN-CARBOBENZOXY-L-VALINE

Database identifiers

CAS: 1149-26-4、159309-61-2
PubChem CID: 459246
DTXSID: DTXSID10921535

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 18
Formal charge: 0
Complexity: 272

Physicochemical properties

Melting point: 62 · 62-64 °C(lit.)
alpha: -4 · -4 º (c=2,acetic acid)
Boiling point: 394.43 °C · 394.43°C (rough estimate)
Density: 0 · 0,926g/cm
refractive index: -4.3 ° · -4.3 ° (C=2, AcOH)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Acetic Acid, DMSO (Slightly), Ethanol (Slightly)
pka: 4 · 4.00±0.10(Predicted)
form: Crystalline Powder
color: White to off-white
optical activity: 20 · [α]20/D 4.2±0.5°, c = 2 in chloroform
BRN: 2056617 · 2056617
Major Application: peptide synthesis
InChI: InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1
InChIKey: CANZBRDGRHNSGZ-NSHDSACASA-N

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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
hs_code: 29242990
risk_code: 38-43-36/37/38-20/21/22
Signal word: Danger
Symbol(GHS): GHS08
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 36/37-36-26
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H334
REACH Registrations: Active
Precautionary statements: P261-P342+P311

Chemistry & industry

Applications · 3 items

UsesImatinib intermediate

UsesValaciclovir intermediate

UsesN-Cbz-L-valine is an N-Cbz-protected form of L-Valine (V094205). L-Valine is an essential amino acid that is used as an ingredient in cosmetic formulations, pharmaceuticals, and animal feed products. L-valine is also important for growth and ammonia detoxification in humans.

Upstream & downstream products

Downstream products

H-Val-Val-OH tert-Butyl L-valinate tert-butyl (5S,8S,11S,12R)-11-((S)-sec-butyl)-1-(9H-fluoren-9-yl)-5,8-diisopropyl-12-methoxy-4,10-dimethyl-3,6,9-trioxo-2-oxa-4,7,10-triazatetradecan-14-oate Z-Val-OSu o-Ethoxycarbonylbenzenesulfonamide (αR)-α-[(3S)-3-(CarboxybenzylaMino)-4-Methyl-2-oxopentyl]-4-fluoro-benzenepropanoic Acid

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]

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